TY  - CONF
AU  - Matović, Luka R.
AU  - Mašulović, Aleksandra D.
AU  - Lazić, Anita M.
AU  - Gak Simić, Kristina G.
AU  - Lađarević, Jelena M.
AU  - Trišović, Nemanja P.
AU  - Mijin, Dušan Ž.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6766
AB  - Pet novih jedinjenja na bazi stilbazolijum-soli, D-π-A strukture, sintetizovano je i detaljno
okarakterisano. Solvatohromizam sintetizovanih jedinjenja ispitan je korišćenjem četiri
rastvarača različite prirode pomoću UV-Vis spektroskopije. Takođe, ispitan je uticaj
različitih elektron-donorskih grupa na solvatohromna svojstva molekula. Zahvaljujući
prirodi kvaternarnog atoma azota, piridinijumov prsten u ovim jedinjenjima ispoljava jak
elektron-akceptorski karakter, promovišući intramolekulski transfer naelektrisanja.
Zahvaljujući ovom svojstvu, jedinjenja na bazi stilbazolijum-soli su primenu našla u
brojnim granama industrije i nauke.
AB  - Five novel dyes derived from stilbazolium salts, bearing D-π-A structure, were synthesized and completely characterized. The solvatochromism of the synthesized dyes was investigated using four different solvents by means of UV-Vis spectroscopy. Also, the influence of different electron-donor groups on the solvatochromic properties of dyes was examined. Due to the nature of the quaternary nitrogen atom, the pyridinium ring in these compounds exhibits a strong electron-accepting character, promoting intramolecular charge transfer. This property has enabled compounds derived from stilbazolium salts to find applications in numerous branches of industry and science.
PB  - Beograd : Srpsko hemijsko društvo
C3  - Kratki izvodi radova ; Knjiga radova / 59. savetovanje Srpskog hemijskog društva, Novi Sad 1. i 2. jun 2023. godine
T1  - Solvatohromna svojstva novih boja na bazi stilbazolijum-soli
T1  - Solvatochromic properties of novel dyes derived from stilbazolium salts
SP  - 103
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6766
ER  - 

@conference{
author = "Matović, Luka R. and Mašulović, Aleksandra D. and Lazić, Anita M. and Gak Simić, Kristina G. and Lađarević, Jelena M. and Trišović, Nemanja P. and Mijin, Dušan Ž.",
year = "2023",
abstract = "Pet novih jedinjenja na bazi stilbazolijum-soli, D-π-A strukture, sintetizovano je i detaljno
okarakterisano. Solvatohromizam sintetizovanih jedinjenja ispitan je korišćenjem četiri
rastvarača različite prirode pomoću UV-Vis spektroskopije. Takođe, ispitan je uticaj
različitih elektron-donorskih grupa na solvatohromna svojstva molekula. Zahvaljujući
prirodi kvaternarnog atoma azota, piridinijumov prsten u ovim jedinjenjima ispoljava jak
elektron-akceptorski karakter, promovišući intramolekulski transfer naelektrisanja.
Zahvaljujući ovom svojstvu, jedinjenja na bazi stilbazolijum-soli su primenu našla u
brojnim granama industrije i nauke., Five novel dyes derived from stilbazolium salts, bearing D-π-A structure, were synthesized and completely characterized. The solvatochromism of the synthesized dyes was investigated using four different solvents by means of UV-Vis spectroscopy. Also, the influence of different electron-donor groups on the solvatochromic properties of dyes was examined. Due to the nature of the quaternary nitrogen atom, the pyridinium ring in these compounds exhibits a strong electron-accepting character, promoting intramolecular charge transfer. This property has enabled compounds derived from stilbazolium salts to find applications in numerous branches of industry and science.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "Kratki izvodi radova ; Knjiga radova / 59. savetovanje Srpskog hemijskog društva, Novi Sad 1. i 2. jun 2023. godine",
title = "Solvatohromna svojstva novih boja na bazi stilbazolijum-soli, Solvatochromic properties of novel dyes derived from stilbazolium salts",
pages = "103",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6766"
}

Matović, L. R., Mašulović, A. D., Lazić, A. M., Gak Simić, K. G., Lađarević, J. M., Trišović, N. P.,& Mijin, D. Ž.. (2023). Solvatohromna svojstva novih boja na bazi stilbazolijum-soli. in Kratki izvodi radova ; Knjiga radova / 59. savetovanje Srpskog hemijskog društva, Novi Sad 1. i 2. jun 2023. godine
Beograd : Srpsko hemijsko društvo., 103.
https://hdl.handle.net/21.15107/rcub_technorep_6766

Matović LR, Mašulović AD, Lazić AM, Gak Simić KG, Lađarević JM, Trišović NP, Mijin DŽ. Solvatohromna svojstva novih boja na bazi stilbazolijum-soli. in Kratki izvodi radova ; Knjiga radova / 59. savetovanje Srpskog hemijskog društva, Novi Sad 1. i 2. jun 2023. godine. 2023;:103.
https://hdl.handle.net/21.15107/rcub_technorep_6766 .

Matović, Luka R., Mašulović, Aleksandra D., Lazić, Anita M., Gak Simić, Kristina G., Lađarević, Jelena M., Trišović, Nemanja P., Mijin, Dušan Ž., "Solvatohromna svojstva novih boja na bazi stilbazolijum-soli" in Kratki izvodi radova ; Knjiga radova / 59. savetovanje Srpskog hemijskog društva, Novi Sad 1. i 2. jun 2023. godine (2023):103,
https://hdl.handle.net/21.15107/rcub_technorep_6766 .

TY  - CONF
AU  - Lazić, Anita
AU  - Matović, Luka
AU  - Lađarević, Jelena
AU  - Mašulović, Aleksandra
AU  - Gak Simić, Kristina
AU  - Valentić, Nataša
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6769
AB  - Ferrocene derivatives are known as antioxidants, antiparasitic, antitumor, antiviral, antibacterial and antifungal agents. In addition to applications in medicinal chemistry and drug design,
ferrocene derivatives are of exceptional importance in synthetic organic chemistry, especially in
catalytic asymmetric transformations. They are also used in electrochemistry and polymer chemistry, as additives in fuels, as chemosensors in agrochemistry and biosensors of glucose and active
components in molecular electronics. To design new antioxidant agents, five ferrocenyl chalcones
were synthesized, and fully characterized by melting points, FT-IR, 1H and 13C NMR spectroscopic
methods. The synthesized chalcones differ in the nature and the position of the substituent attached
to the phenyl group in position 1 of the linear unsaturated carbonyl system. The potential antioxidant activity of the synthesized compounds was evaluated using the ABTS (2,2'-azinobis-(3-
ethylbenzothiazoline-6-sulfonic acid) method and IC50 values of the most effective compounds were
further determined.
AB  - Derivati ferocena su poznati antioksidansi, antiparazitici, antitumorni, antivirusni, antibakterijski i antifungalni agensi. Pored primene u medicinskoj hemiji, derivati ferocena su od izuzetnog
značaja u sintetičkoj organskoj hemiji, naročito u katalizovanim asimetričnim sintezama. Primenjuju se i u elektrohemiji i hemiji polimera, kao aditivi u gorivima, kao hemosenzori u agrohemiji i
biosenzori glukoze i aktivnih komponenata u molekularnoj elektronici. U cilju dizajniranja novih
antioksidativnih agenasa, u ovom radu, sintetisano je pet ferocenilhalkona koji su u potpunosti
strukturno okarakterisani određivanjem temperature toplenja, FT-IR, 1H i 13C NMR spektroskopskim metodama. Sintetisani halkoni međusobno se razlikuju prema vrsti i položaju supstituenta na
fenil-grupi u položaju 1 linearnog nezasićenog karbonilnog sistema. Potencijalna antioksidativna
aktivnost ovih jedinjenja procenjena je primenom ABTS (2,2'-azinobis-(3-etilbenzotiazolin-6-
sulfonska kiselina) metode i određivanjem IC50 vrednosti najefikasnijih jedinjenja.
PB  - Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku
C3  - Zbornik radova / 36. Međunarodni kongres o procesnoj industriji, PROCESING '23, 1 i 2. jun 2023, Šabac
T1  - In vitro antioxidant activity evaluation of ferrocenyl chalcones
T1  - In vitro određivanje antioksidativne aktivnosti halkona na bazi ferocena
EP  - 213
SP  - 207
DO  - 10.24094/ptk.023.207
ER  - 

@conference{
author = "Lazić, Anita and Matović, Luka and Lađarević, Jelena and Mašulović, Aleksandra and Gak Simić, Kristina and Valentić, Nataša",
year = "2023",
abstract = "Ferrocene derivatives are known as antioxidants, antiparasitic, antitumor, antiviral, antibacterial and antifungal agents. In addition to applications in medicinal chemistry and drug design,
ferrocene derivatives are of exceptional importance in synthetic organic chemistry, especially in
catalytic asymmetric transformations. They are also used in electrochemistry and polymer chemistry, as additives in fuels, as chemosensors in agrochemistry and biosensors of glucose and active
components in molecular electronics. To design new antioxidant agents, five ferrocenyl chalcones
were synthesized, and fully characterized by melting points, FT-IR, 1H and 13C NMR spectroscopic
methods. The synthesized chalcones differ in the nature and the position of the substituent attached
to the phenyl group in position 1 of the linear unsaturated carbonyl system. The potential antioxidant activity of the synthesized compounds was evaluated using the ABTS (2,2'-azinobis-(3-
ethylbenzothiazoline-6-sulfonic acid) method and IC50 values of the most effective compounds were
further determined., Derivati ferocena su poznati antioksidansi, antiparazitici, antitumorni, antivirusni, antibakterijski i antifungalni agensi. Pored primene u medicinskoj hemiji, derivati ferocena su od izuzetnog
značaja u sintetičkoj organskoj hemiji, naročito u katalizovanim asimetričnim sintezama. Primenjuju se i u elektrohemiji i hemiji polimera, kao aditivi u gorivima, kao hemosenzori u agrohemiji i
biosenzori glukoze i aktivnih komponenata u molekularnoj elektronici. U cilju dizajniranja novih
antioksidativnih agenasa, u ovom radu, sintetisano je pet ferocenilhalkona koji su u potpunosti
strukturno okarakterisani određivanjem temperature toplenja, FT-IR, 1H i 13C NMR spektroskopskim metodama. Sintetisani halkoni međusobno se razlikuju prema vrsti i položaju supstituenta na
fenil-grupi u položaju 1 linearnog nezasićenog karbonilnog sistema. Potencijalna antioksidativna
aktivnost ovih jedinjenja procenjena je primenom ABTS (2,2'-azinobis-(3-etilbenzotiazolin-6-
sulfonska kiselina) metode i određivanjem IC50 vrednosti najefikasnijih jedinjenja.",
publisher = "Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku",
journal = "Zbornik radova / 36. Međunarodni kongres o procesnoj industriji, PROCESING '23, 1 i 2. jun 2023, Šabac",
title = "In vitro antioxidant activity evaluation of ferrocenyl chalcones, In vitro određivanje antioksidativne aktivnosti halkona na bazi ferocena",
pages = "213-207",
doi = "10.24094/ptk.023.207"
}

Lazić, A., Matović, L., Lađarević, J., Mašulović, A., Gak Simić, K.,& Valentić, N.. (2023). In vitro antioxidant activity evaluation of ferrocenyl chalcones. in Zbornik radova / 36. Međunarodni kongres o procesnoj industriji, PROCESING '23, 1 i 2. jun 2023, Šabac
Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku., 207-213.
https://doi.org/10.24094/ptk.023.207

Lazić A, Matović L, Lađarević J, Mašulović A, Gak Simić K, Valentić N. In vitro antioxidant activity evaluation of ferrocenyl chalcones. in Zbornik radova / 36. Međunarodni kongres o procesnoj industriji, PROCESING '23, 1 i 2. jun 2023, Šabac. 2023;:207-213.
doi:10.24094/ptk.023.207 .

Lazić, Anita, Matović, Luka, Lađarević, Jelena, Mašulović, Aleksandra, Gak Simić, Kristina, Valentić, Nataša, "In vitro antioxidant activity evaluation of ferrocenyl chalcones" in Zbornik radova / 36. Međunarodni kongres o procesnoj industriji, PROCESING '23, 1 i 2. jun 2023, Šabac (2023):207-213,
https://doi.org/10.24094/ptk.023.207 . .

TY  - CONF
AU  - Lazić, Anita
AU  - Lađarević, Jelena
AU  - Mašulović, Aleksandra
AU  - Gak Simić, Kristina
AU  - Matović, Luka
AU  - Đorđević, Ivana
AU  - Trišović, Nemanja
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6941
AB  - A convenient and efficient approach toward the synthesis of six 3-(4-substituted benzyl)-6,7-benzo-1,3-diazaspiro[4.5]decane-2,4-diones (1‒6) by Bucherer-Bergs reaction and further alkylation at position 3 of the hydantoin ring is reported. Further, their chemical structure was confirmed by melting points, elemental analysis, FT-IR, NMR and UV–Vis spectroscopic methods. To gain an insight into interactions which the investigated spirohydantoins establish with their environment, their absorption spectra were recorded in selected solvents of different polarity and the solvent effects on the UV-Vis absorption band positions, intensity and shape, were discussed. Substiuent effects on the solvatochromism of compounds 1−6 were analyzed using the Hammett's equation. Considering the broad applications of hydantoin derivatives, as well as the fact that their relative importance may increase in the future, results obtained in this study serve as a basis for further investigations.
PB  - Szeged : University of Szeged
C3  - Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023
T1  - Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone
EP  - 206
SP  - 202
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6941
ER  - 

@conference{
author = "Lazić, Anita and Lađarević, Jelena and Mašulović, Aleksandra and Gak Simić, Kristina and Matović, Luka and Đorđević, Ivana and Trišović, Nemanja",
year = "2023",
abstract = "A convenient and efficient approach toward the synthesis of six 3-(4-substituted benzyl)-6,7-benzo-1,3-diazaspiro[4.5]decane-2,4-diones (1‒6) by Bucherer-Bergs reaction and further alkylation at position 3 of the hydantoin ring is reported. Further, their chemical structure was confirmed by melting points, elemental analysis, FT-IR, NMR and UV–Vis spectroscopic methods. To gain an insight into interactions which the investigated spirohydantoins establish with their environment, their absorption spectra were recorded in selected solvents of different polarity and the solvent effects on the UV-Vis absorption band positions, intensity and shape, were discussed. Substiuent effects on the solvatochromism of compounds 1−6 were analyzed using the Hammett's equation. Considering the broad applications of hydantoin derivatives, as well as the fact that their relative importance may increase in the future, results obtained in this study serve as a basis for further investigations.",
publisher = "Szeged : University of Szeged",
journal = "Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023",
title = "Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone",
pages = "206-202",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6941"
}

Lazić, A., Lađarević, J., Mašulović, A., Gak Simić, K., Matović, L., Đorđević, I.,& Trišović, N.. (2023). Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone. in Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023
Szeged : University of Szeged., 202-206.
https://hdl.handle.net/21.15107/rcub_technorep_6941

Lazić A, Lađarević J, Mašulović A, Gak Simić K, Matović L, Đorđević I, Trišović N. Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone. in Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023. 2023;:202-206.
https://hdl.handle.net/21.15107/rcub_technorep_6941 .

Lazić, Anita, Lađarević, Jelena, Mašulović, Aleksandra, Gak Simić, Kristina, Matović, Luka, Đorđević, Ivana, Trišović, Nemanja, "Evaluation of solvent and substituent effects on absorption spectra of spirohydantoins derived from alfa-tetralone" in Proceedings of the 29th International Symposium on Analytical and Environmental Problems, Szeged, Hungary, November 13-14, 2023 (2023):202-206,
https://hdl.handle.net/21.15107/rcub_technorep_6941 .

TY  - JOUR
AU  - Cmok, Luka
AU  - Mattiazzi, Simon
AU  - Drevensek-Olenik, Irena
AU  - Sebastian, Nerea
AU  - Gak Simić, Kristina
AU  - Trišović, Nemanja
AU  - Vilfan, Mojca
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5955
AB  - We report on observations of optical switching in bent-core liquid crystals possessing azocinnamoyl groups in both elongated side arms. UV-activated switching was observed in two of the synthesised materials, both of which were studied optically and with dielectric spectroscopy. Polarising microscopy was used to measure the changes in optical transmittance, and while no illumination effect was seen in the nematic phase, visible changes were observed in the smectic phase, most pronounced in the close vicinity of the smectic to nematic-phase transition. Switching dynamics was characterised, and we found that the average switching time varies strongly with temperature. The relaxation process is faster (below (Formula presented.)) and exhibits no significant temperature dependence. Dielectric measurements have shown that the observed smectic C phases were not polar with the molecules possessing a rather small electric dipole moment. Upon illumination, small differences in the dielectric permittivity were observed only in the smectic phase, suggesting that the illumination effect can be attributed to changes in the molecular conformational and orientational order.
PB  - Taylor and Francis Ltd.
T2  - Liquid Crystals
T1  - Optical switching of bent-core liquid crystals with azocinnamoyl units
DO  - 10.1080/02678292.2023.2179120
ER  - 

@article{
author = "Cmok, Luka and Mattiazzi, Simon and Drevensek-Olenik, Irena and Sebastian, Nerea and Gak Simić, Kristina and Trišović, Nemanja and Vilfan, Mojca",
year = "2023",
abstract = "We report on observations of optical switching in bent-core liquid crystals possessing azocinnamoyl groups in both elongated side arms. UV-activated switching was observed in two of the synthesised materials, both of which were studied optically and with dielectric spectroscopy. Polarising microscopy was used to measure the changes in optical transmittance, and while no illumination effect was seen in the nematic phase, visible changes were observed in the smectic phase, most pronounced in the close vicinity of the smectic to nematic-phase transition. Switching dynamics was characterised, and we found that the average switching time varies strongly with temperature. The relaxation process is faster (below (Formula presented.)) and exhibits no significant temperature dependence. Dielectric measurements have shown that the observed smectic C phases were not polar with the molecules possessing a rather small electric dipole moment. Upon illumination, small differences in the dielectric permittivity were observed only in the smectic phase, suggesting that the illumination effect can be attributed to changes in the molecular conformational and orientational order.",
publisher = "Taylor and Francis Ltd.",
journal = "Liquid Crystals",
title = "Optical switching of bent-core liquid crystals with azocinnamoyl units",
doi = "10.1080/02678292.2023.2179120"
}

Cmok, L., Mattiazzi, S., Drevensek-Olenik, I., Sebastian, N., Gak Simić, K., Trišović, N.,& Vilfan, M.. (2023). Optical switching of bent-core liquid crystals with azocinnamoyl units. in Liquid Crystals
Taylor and Francis Ltd...
https://doi.org/10.1080/02678292.2023.2179120

Cmok L, Mattiazzi S, Drevensek-Olenik I, Sebastian N, Gak Simić K, Trišović N, Vilfan M. Optical switching of bent-core liquid crystals with azocinnamoyl units. in Liquid Crystals. 2023;.
doi:10.1080/02678292.2023.2179120 .

Cmok, Luka, Mattiazzi, Simon, Drevensek-Olenik, Irena, Sebastian, Nerea, Gak Simić, Kristina, Trišović, Nemanja, Vilfan, Mojca, "Optical switching of bent-core liquid crystals with azocinnamoyl units" in Liquid Crystals (2023),
https://doi.org/10.1080/02678292.2023.2179120 . .

TY  - CONF
AU  - Gak Simić, Kristina
AU  - Trišović, Nemanja
AU  - Cmok, Luka
AU  - Drevenšek-Olenik, Irena
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6771
AB  - V prispevku predstavljamo sintezo in karakterizacijo serije tekočih kristalov z upognjeno sredico. Upognjeno sredico sestavljajo 3 benzenski obroči povezani z azocinamoilno skupino in še 2 povezana z fotoobčutljivim AZO mostom. Dolžini stranskih repov so bili v vseh primerih enake (C12H25–), medtem ko smo na centralnem in zunanjih benzenskih obročih z substitucijo funkcionalnih skupin spreminjali električne lastnosti spojin in njihov način spontanega urejanja. V
nasprotju z spojino, ki je vsebovala “gole” benzenske obroče smo v primerih z funkcionalnimi skupinami dosegli večjo prostorsko porazdelitev naboja ter nove - drugačne makroskopsko urejene faze.
Pri karakterizaciji smo se osredotočili predvsen na efekte fotoizomerizacije. Znano je, da v azocinamoilnih funkcionalnih skupinah prihaja do več fotokemičnih procesov, poleg cis-trans prehoda še do ciklizacije in foto-Fries reorganizacije. Preučili smo fazni diagram tekoče kristalnih faz, ki jih tvorijo te spojine, odkrili da ena izmed spojin tvori zanimivo smektično B7 fazo. UV osvetlitev vzorcev povzroči spremembe v ureditvi, opazili smo, da se v planarno urejenih celicah te spremembe hitre in ponovljive, ter da znižajo temperaturo faznega prehoda iz smektične v nematsko fazo. V poizkusih, kjer je bil material samo nanšen na stekleno povšino, smo opazili tipično Schliren teksturo, katera se je ob UV osvetlitivi stabilizirala in je ostala stabilna tudi po več mesecih. Razlog za to smo pripisali dimerizaciji cinamoilnih funkcionalih grup, ki so preprečile cis-konformaciji da se relaksira nazaj v trans-konformacijo, predvidevamo, da zaradi omejene geometrije takšen proces ni možen v planarnih celicah.
PB  - V Ljubljani : Fakulteta za matematiko in fiziko
C3  - Zbornik povzetkov / 12. konferenca fizikov v osnovnih raziskavah, Terme Čatež, 11. november 2022
T1  - Fotoobčutljivi azocinamoilni tekoči kristali z upognjeno sredico
T1  - Photosensitive azocinnamoyl liquid crystals with a bent core
SP  - 31
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6771
ER  - 

@conference{
author = "Gak Simić, Kristina and Trišović, Nemanja and Cmok, Luka and Drevenšek-Olenik, Irena",
year = "2022",
abstract = "V prispevku predstavljamo sintezo in karakterizacijo serije tekočih kristalov z upognjeno sredico. Upognjeno sredico sestavljajo 3 benzenski obroči povezani z azocinamoilno skupino in še 2 povezana z fotoobčutljivim AZO mostom. Dolžini stranskih repov so bili v vseh primerih enake (C12H25–), medtem ko smo na centralnem in zunanjih benzenskih obročih z substitucijo funkcionalnih skupin spreminjali električne lastnosti spojin in njihov način spontanega urejanja. V
nasprotju z spojino, ki je vsebovala “gole” benzenske obroče smo v primerih z funkcionalnimi skupinami dosegli večjo prostorsko porazdelitev naboja ter nove - drugačne makroskopsko urejene faze.
Pri karakterizaciji smo se osredotočili predvsen na efekte fotoizomerizacije. Znano je, da v azocinamoilnih funkcionalnih skupinah prihaja do več fotokemičnih procesov, poleg cis-trans prehoda še do ciklizacije in foto-Fries reorganizacije. Preučili smo fazni diagram tekoče kristalnih faz, ki jih tvorijo te spojine, odkrili da ena izmed spojin tvori zanimivo smektično B7 fazo. UV osvetlitev vzorcev povzroči spremembe v ureditvi, opazili smo, da se v planarno urejenih celicah te spremembe hitre in ponovljive, ter da znižajo temperaturo faznega prehoda iz smektične v nematsko fazo. V poizkusih, kjer je bil material samo nanšen na stekleno povšino, smo opazili tipično Schliren teksturo, katera se je ob UV osvetlitivi stabilizirala in je ostala stabilna tudi po več mesecih. Razlog za to smo pripisali dimerizaciji cinamoilnih funkcionalih grup, ki so preprečile cis-konformaciji da se relaksira nazaj v trans-konformacijo, predvidevamo, da zaradi omejene geometrije takšen proces ni možen v planarnih celicah.",
publisher = "V Ljubljani : Fakulteta za matematiko in fiziko",
journal = "Zbornik povzetkov / 12. konferenca fizikov v osnovnih raziskavah, Terme Čatež, 11. november 2022",
title = "Fotoobčutljivi azocinamoilni tekoči kristali z upognjeno sredico, Photosensitive azocinnamoyl liquid crystals with a bent core",
pages = "31",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6771"
}

Gak Simić, K., Trišović, N., Cmok, L.,& Drevenšek-Olenik, I.. (2022). Fotoobčutljivi azocinamoilni tekoči kristali z upognjeno sredico. in Zbornik povzetkov / 12. konferenca fizikov v osnovnih raziskavah, Terme Čatež, 11. november 2022
V Ljubljani : Fakulteta za matematiko in fiziko., 31.
https://hdl.handle.net/21.15107/rcub_technorep_6771

Gak Simić K, Trišović N, Cmok L, Drevenšek-Olenik I. Fotoobčutljivi azocinamoilni tekoči kristali z upognjeno sredico. in Zbornik povzetkov / 12. konferenca fizikov v osnovnih raziskavah, Terme Čatež, 11. november 2022. 2022;:31.
https://hdl.handle.net/21.15107/rcub_technorep_6771 .

Gak Simić, Kristina, Trišović, Nemanja, Cmok, Luka, Drevenšek-Olenik, Irena, "Fotoobčutljivi azocinamoilni tekoči kristali z upognjeno sredico" in Zbornik povzetkov / 12. konferenca fizikov v osnovnih raziskavah, Terme Čatež, 11. november 2022 (2022):31,
https://hdl.handle.net/21.15107/rcub_technorep_6771 .

TY  - JOUR
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Gak Simić, Kristina
AU  - Rogan, Jelena
AU  - Janjić, Goran
AU  - Trišović, Nemanja
AU  - Đorđević, Ivana
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5169
AB  - Two spirohydantoin derivatives, 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-bromobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), were synthesized and analyzed by single crystal X-ray diffraction, DFT and QTAIM calculations. Simple substitution of the benzoyl unit gave rise to different crystal structures. In 1, a parallel stack along the b-axis with alternating perpendicular separation is formed, while in 2 the R46(32) nets are joined together to form stacks which enclose linear channels. Hierarchical development of these crystal structures was analyzed through dimeric motifs associated with the presence of intermolecular interactions. By including the previously reported structurally-related spirohydantoin derivatives, we created a set of structures which enabled us to evaluate substituent effects on their conformational preferences, i.e., widening of the dihedral angle between the hydantoin and substituted benzoyl unit when going from F to Br. A conformational search revealed that the value of the torsion angle N3-C11-C12-C13 can be regarded as a compromise between the extended conjugation between the carbonyl and phenyl group and intramolecular C-H⋯O interaction between these two groups. This intramolecular effect is more pronounced on the torsion angle C2-N3-C11-C12, which defines the relative orientation between the hydantoin ring and the carbonyl bridge. The present work may provide a basis for design of new cyclohexane-5-spirohydantoins with potential for pharmaceutical applications both at the molecular and supramolecular level.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group
EP  - 4119
IS  - 22
SP  - 4106
VL  - 24
DO  - 10.1039/d2ce00376g
ER  - 

@article{
author = "Lazić, Anita and Radovanović, Lidija and Gak Simić, Kristina and Rogan, Jelena and Janjić, Goran and Trišović, Nemanja and Đorđević, Ivana",
year = "2022",
abstract = "Two spirohydantoin derivatives, 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-bromobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), were synthesized and analyzed by single crystal X-ray diffraction, DFT and QTAIM calculations. Simple substitution of the benzoyl unit gave rise to different crystal structures. In 1, a parallel stack along the b-axis with alternating perpendicular separation is formed, while in 2 the R46(32) nets are joined together to form stacks which enclose linear channels. Hierarchical development of these crystal structures was analyzed through dimeric motifs associated with the presence of intermolecular interactions. By including the previously reported structurally-related spirohydantoin derivatives, we created a set of structures which enabled us to evaluate substituent effects on their conformational preferences, i.e., widening of the dihedral angle between the hydantoin and substituted benzoyl unit when going from F to Br. A conformational search revealed that the value of the torsion angle N3-C11-C12-C13 can be regarded as a compromise between the extended conjugation between the carbonyl and phenyl group and intramolecular C-H⋯O interaction between these two groups. This intramolecular effect is more pronounced on the torsion angle C2-N3-C11-C12, which defines the relative orientation between the hydantoin ring and the carbonyl bridge. The present work may provide a basis for design of new cyclohexane-5-spirohydantoins with potential for pharmaceutical applications both at the molecular and supramolecular level.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group",
pages = "4119-4106",
number = "22",
volume = "24",
doi = "10.1039/d2ce00376g"
}

Lazić, A., Radovanović, L., Gak Simić, K., Rogan, J., Janjić, G., Trišović, N.,& Đorđević, I.. (2022). Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group. in CrystEngComm
Royal Society of Chemistry., 24(22), 4106-4119.
https://doi.org/10.1039/d2ce00376g

Lazić A, Radovanović L, Gak Simić K, Rogan J, Janjić G, Trišović N, Đorđević I. Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group. in CrystEngComm. 2022;24(22):4106-4119.
doi:10.1039/d2ce00376g .

Lazić, Anita, Radovanović, Lidija, Gak Simić, Kristina, Rogan, Jelena, Janjić, Goran, Trišović, Nemanja, Đorđević, Ivana, "Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group" in CrystEngComm, 24, no. 22 (2022):4106-4119,
https://doi.org/10.1039/d2ce00376g . .

TY  - JOUR
AU  - Gak Simić, Kristina
AU  - Rybak, Paulina
AU  - Pociecha, Damian
AU  - Cmok, Luka
AU  - Drevenšek-Olenik, Irena
AU  - Tóth-Katona, Tibor
AU  - Trišović, Nemanja
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5218
AB  - A series of bent-core liquid crystals possessing the azocinnamoyl unit in both elongating side arms was synthesized. The chain length was kept fixed for each molecule (C12H25), whereas the substituents at the central and outer rings were varied. The LC phases were assigned by polarizing optical microscopy, differential scanning calorimetry and X-ray diffraction. The investigated compounds are suitably diverse to reveal some aspects of the relationship between molecular structure and the mesomorphic properties. Namely, non-substituted parent compound is crystalline only and the methyl group in position 2 or the chlorine atom in position 4 of the central ring suppresses LC phase formation. Introduction of the strong electron-withdrawing nitro group between the side arms on the central ring leads to a B7 phase. Compounds possessing a bromine atom or two chlorine atoms in the neighbourhood of the ester groups form LC phases typical for rod-like molecules, namely a nematic – smectic phase sequence. The results are compared with those reported for the azobenzoyl analogues.
PB  - Elsevier B.V.
T2  - Journal of Molecular Liquids
T1  - Introducing the azocinnamic acid scaffold into bent-core liquid crystal design: A structure–property relationship study
SP  - 120182
VL  - 366
DO  - 10.1016/j.molliq.2022.120182
ER  - 

@article{
author = "Gak Simić, Kristina and Rybak, Paulina and Pociecha, Damian and Cmok, Luka and Drevenšek-Olenik, Irena and Tóth-Katona, Tibor and Trišović, Nemanja",
year = "2022",
abstract = "A series of bent-core liquid crystals possessing the azocinnamoyl unit in both elongating side arms was synthesized. The chain length was kept fixed for each molecule (C12H25), whereas the substituents at the central and outer rings were varied. The LC phases were assigned by polarizing optical microscopy, differential scanning calorimetry and X-ray diffraction. The investigated compounds are suitably diverse to reveal some aspects of the relationship between molecular structure and the mesomorphic properties. Namely, non-substituted parent compound is crystalline only and the methyl group in position 2 or the chlorine atom in position 4 of the central ring suppresses LC phase formation. Introduction of the strong electron-withdrawing nitro group between the side arms on the central ring leads to a B7 phase. Compounds possessing a bromine atom or two chlorine atoms in the neighbourhood of the ester groups form LC phases typical for rod-like molecules, namely a nematic – smectic phase sequence. The results are compared with those reported for the azobenzoyl analogues.",
publisher = "Elsevier B.V.",
journal = "Journal of Molecular Liquids",
title = "Introducing the azocinnamic acid scaffold into bent-core liquid crystal design: A structure–property relationship study",
pages = "120182",
volume = "366",
doi = "10.1016/j.molliq.2022.120182"
}

Gak Simić, K., Rybak, P., Pociecha, D., Cmok, L., Drevenšek-Olenik, I., Tóth-Katona, T.,& Trišović, N.. (2022). Introducing the azocinnamic acid scaffold into bent-core liquid crystal design: A structure–property relationship study. in Journal of Molecular Liquids
Elsevier B.V.., 366, 120182.
https://doi.org/10.1016/j.molliq.2022.120182

Gak Simić K, Rybak P, Pociecha D, Cmok L, Drevenšek-Olenik I, Tóth-Katona T, Trišović N. Introducing the azocinnamic acid scaffold into bent-core liquid crystal design: A structure–property relationship study. in Journal of Molecular Liquids. 2022;366:120182.
doi:10.1016/j.molliq.2022.120182 .

Gak Simić, Kristina, Rybak, Paulina, Pociecha, Damian, Cmok, Luka, Drevenšek-Olenik, Irena, Tóth-Katona, Tibor, Trišović, Nemanja, "Introducing the azocinnamic acid scaffold into bent-core liquid crystal design: A structure–property relationship study" in Journal of Molecular Liquids, 366 (2022):120182,
https://doi.org/10.1016/j.molliq.2022.120182 . .

TY  - CONF
AU  - Matović, Luka
AU  - Mašulović, Aleksandra
AU  - Lađarević, Jelena
AU  - Gak, Kristina
AU  - Tadić, Julijana
AU  - Trišović, Nemanja
AU  - Mijin, Dušan
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6783
PB  - Leskovac : Faculty of Technology
C3  - Book of abstracts / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021
T1  - PTZ based sensitizers with azo funcionality
SP  - 96
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6783
ER  - 

@conference{
author = "Matović, Luka and Mašulović, Aleksandra and Lađarević, Jelena and Gak, Kristina and Tadić, Julijana and Trišović, Nemanja and Mijin, Dušan",
year = "2021",
publisher = "Leskovac : Faculty of Technology",
journal = "Book of abstracts / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021",
title = "PTZ based sensitizers with azo funcionality",
pages = "96",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6783"
}

Matović, L., Mašulović, A., Lađarević, J., Gak, K., Tadić, J., Trišović, N.,& Mijin, D.. (2021). PTZ based sensitizers with azo funcionality. in Book of abstracts / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021
Leskovac : Faculty of Technology., 96.
https://hdl.handle.net/21.15107/rcub_technorep_6783

Matović L, Mašulović A, Lađarević J, Gak K, Tadić J, Trišović N, Mijin D. PTZ based sensitizers with azo funcionality. in Book of abstracts / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021. 2021;:96.
https://hdl.handle.net/21.15107/rcub_technorep_6783 .

Matović, Luka, Mašulović, Aleksandra, Lađarević, Jelena, Gak, Kristina, Tadić, Julijana, Trišović, Nemanja, Mijin, Dušan, "PTZ based sensitizers with azo funcionality" in Book of abstracts / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021 (2021):96,
https://hdl.handle.net/21.15107/rcub_technorep_6783 .

TY  - CONF
AU  - Mašulović, Aleksandra
AU  - Lađarević, Jelena
AU  - Radovanović, Lidija
AU  - Gak Simić, Kristina
AU  - Trišović, Nemanja
AU  - Rogan, Jelena
AU  - Mijin, Dušan
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6709
AB  - Pažnja farmaceutske industrije u velikoj meri usmerena je na razumevanje sposobnosti
molekula vode da se inkorporiraju u kristalno pakovanje organskih molekula uspostavljanjem
različitih nekovalentnih intermolekulskih interakcija [1]. 2-Piridon je gradivna jedinica mnogih
supstanci koje poseduju antibakterijsku, antifungalnu, antiinflamatornu, antiviralnu i
antikancerogenu aktivnost [2]. U ovom radu, dva piridona, koja sadrže metil supstituisano
piridinsko jezgro u položajima 2,4 (2) i 3,5 (3) i
jedan piridon sa nesupstituisanim (1) piridinskim
jezgrom (slika), sintetisani su GuarešiTorpeovom reakcijom kondenzacije. Jedinjenja
su okarakterisana rendgenskom strukturnom
analizom kao i određivanjem tačke topljenja,
UV-Vis, FT-IR,
1H i
13C NMR spektroskopijom.
Asimetrične jedinice jedinjenja 1·2H2O i 3·2H2O
sastoje se od jednog molekula piridona i dva molekula vode, dok se u asimetričnoj jedinici
jedinjenja 2·4H2O nalaze četiri molekula vode. Inverzno orijentisani molekuli uspostavljaju N–
H···O vodonične veze i na taj način obrazuju (8) sintone. Tipovi vodenih kanala u supramolekulskoj arhitekturi zavise od prirode interakcija između dipol-jona. Dipol-dipol interakcije, jake i
slabe vodonične veze, π···π i C–H···π interakcije, određuju pakovanje ovih molekula, pri čemu
molekuli vode imaju značajnu ulogu.
Kristalografski podaci: 1·2H2O: C11H14N2O4, Mr = 238,24, trikliničan sistem, prostorna grupa P ,
a = 7,2258(14), b = 8,0470(16), c = 11,287(2) Å, α = 70,71(3), β = 74,88(3), γ = 79,85(3)°,
V = 595,1(2) Å3
, R1 = 0,0492; 2·4H2O: C13H22N2O6, Mr = 302,32, trikliničan sistem, prostorna
grupa P , a = 7,4411(15), b = 10,581(2), c = 11,235(2) Å, α = 108,96(3), β = 96,14(3),
γ = 107,41(3)°, V = 777,6(3) Å3
, R1 = 0,0443; 3·2H2O: C13H18N2O4, Mr = 266,29, trikliničan
sistem, prostorna grupa P , a = 7,5951(8), b = 9,0353(8), c = 11,5716(10) Å, α = 82,878(7), β =
72,010(8), γ = 71,919(9)°, V = 717,62(13) Å3
, R1 = 0,0522.
AB  - The attention of pharmaceutical industry is set on understanding the ability of water molecules
to accompany organic crystals through interplay of various non-covalent intermolecular interactions [1]. 2-Pyridone is found as a structural
unit in many compounds with antibacterial,
antifungal, anti-inflammatory, antiviral or
anticancer activity [2]. In this paper, two
pyridone derivatives bearing methyl substituents in the pyridine unit in positions 2,4 (2)
and 3,5 (3) were synthesized via the Guareschi-Thorpe condensation as well as one
pyridone without substituents (1) in the
pyridine scaffold (Figure). These compounds were characterized by single-crystal X-ray analysis
as well as determination of the melting points, UV-Vis, FTIR,
1H and 13C NMR spectroscopy. The
asymmetric units of compounds 1·2H2O and 3·2H2O are comprised of one pyridone molecule and
two water molecules, whereas the asymmetric unit of compound 2·4H2O incorporates four water
molecules. Pairs of N–H···O hydrogen bonds connect inversion related molecules into the (8)
synthons in the supramolecular architectures. The type of water channel depends on the nature of
interactions established between zwitterions. Molecular packing is governed by dipole-dipole
interactions, strong and weak hydrogen bonds, π–π and C–H···π interactions, wherein water molecules play a significant role.
Crystal data: 1·2H2O: C11H14N2O4, Mr = 238.24, triclinic, space group P ,
a = 7.2258(14), b = 8.0470(16), c = 11.287(2) Å, α = 70.71(3), β = 74.88(3), γ = 79.85(3)°,
V = 595.1(2) Å3
, R1 = 0.0492; 2·4H2O: C13H22N2O6, Mr = 302.32, triclinic, space group P , a =
7.4411(15), b = 10.581(2), c = 11.235(2) Å, α = 108.96(3),
β = 96.14(3), γ = 107.41(3)°, V = 777.6(3) Å3
, R1 = 0.0443; 3·2H2O: C13H18N2O4,
Mr = 266.29, triclinic, space group P , a = 7.5951(8), b = 9.0353(8), c = 11.5716(10) Å, α =
82.878(7), β = 72.010(8), γ = 71.919(9)°, V = 717.62(13) Å3
, R1 = 0.0522.
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021
T1  - SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE
T1  - WATER ASSISTED ASSEMBLY OF PYRIDONE ZWITTERIONS
EP  - 11
SP  - 10
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6709
ER  - 

@conference{
author = "Mašulović, Aleksandra and Lađarević, Jelena and Radovanović, Lidija and Gak Simić, Kristina and Trišović, Nemanja and Rogan, Jelena and Mijin, Dušan",
year = "2021",
abstract = "Pažnja farmaceutske industrije u velikoj meri usmerena je na razumevanje sposobnosti
molekula vode da se inkorporiraju u kristalno pakovanje organskih molekula uspostavljanjem
različitih nekovalentnih intermolekulskih interakcija [1]. 2-Piridon je gradivna jedinica mnogih
supstanci koje poseduju antibakterijsku, antifungalnu, antiinflamatornu, antiviralnu i
antikancerogenu aktivnost [2]. U ovom radu, dva piridona, koja sadrže metil supstituisano
piridinsko jezgro u položajima 2,4 (2) i 3,5 (3) i
jedan piridon sa nesupstituisanim (1) piridinskim
jezgrom (slika), sintetisani su GuarešiTorpeovom reakcijom kondenzacije. Jedinjenja
su okarakterisana rendgenskom strukturnom
analizom kao i određivanjem tačke topljenja,
UV-Vis, FT-IR,
1H i
13C NMR spektroskopijom.
Asimetrične jedinice jedinjenja 1·2H2O i 3·2H2O
sastoje se od jednog molekula piridona i dva molekula vode, dok se u asimetričnoj jedinici
jedinjenja 2·4H2O nalaze četiri molekula vode. Inverzno orijentisani molekuli uspostavljaju N–
H···O vodonične veze i na taj način obrazuju (8) sintone. Tipovi vodenih kanala u supramolekulskoj arhitekturi zavise od prirode interakcija između dipol-jona. Dipol-dipol interakcije, jake i
slabe vodonične veze, π···π i C–H···π interakcije, određuju pakovanje ovih molekula, pri čemu
molekuli vode imaju značajnu ulogu.
Kristalografski podaci: 1·2H2O: C11H14N2O4, Mr = 238,24, trikliničan sistem, prostorna grupa P ,
a = 7,2258(14), b = 8,0470(16), c = 11,287(2) Å, α = 70,71(3), β = 74,88(3), γ = 79,85(3)°,
V = 595,1(2) Å3
, R1 = 0,0492; 2·4H2O: C13H22N2O6, Mr = 302,32, trikliničan sistem, prostorna
grupa P , a = 7,4411(15), b = 10,581(2), c = 11,235(2) Å, α = 108,96(3), β = 96,14(3),
γ = 107,41(3)°, V = 777,6(3) Å3
, R1 = 0,0443; 3·2H2O: C13H18N2O4, Mr = 266,29, trikliničan
sistem, prostorna grupa P , a = 7,5951(8), b = 9,0353(8), c = 11,5716(10) Å, α = 82,878(7), β =
72,010(8), γ = 71,919(9)°, V = 717,62(13) Å3
, R1 = 0,0522., The attention of pharmaceutical industry is set on understanding the ability of water molecules
to accompany organic crystals through interplay of various non-covalent intermolecular interactions [1]. 2-Pyridone is found as a structural
unit in many compounds with antibacterial,
antifungal, anti-inflammatory, antiviral or
anticancer activity [2]. In this paper, two
pyridone derivatives bearing methyl substituents in the pyridine unit in positions 2,4 (2)
and 3,5 (3) were synthesized via the Guareschi-Thorpe condensation as well as one
pyridone without substituents (1) in the
pyridine scaffold (Figure). These compounds were characterized by single-crystal X-ray analysis
as well as determination of the melting points, UV-Vis, FTIR,
1H and 13C NMR spectroscopy. The
asymmetric units of compounds 1·2H2O and 3·2H2O are comprised of one pyridone molecule and
two water molecules, whereas the asymmetric unit of compound 2·4H2O incorporates four water
molecules. Pairs of N–H···O hydrogen bonds connect inversion related molecules into the (8)
synthons in the supramolecular architectures. The type of water channel depends on the nature of
interactions established between zwitterions. Molecular packing is governed by dipole-dipole
interactions, strong and weak hydrogen bonds, π–π and C–H···π interactions, wherein water molecules play a significant role.
Crystal data: 1·2H2O: C11H14N2O4, Mr = 238.24, triclinic, space group P ,
a = 7.2258(14), b = 8.0470(16), c = 11.287(2) Å, α = 70.71(3), β = 74.88(3), γ = 79.85(3)°,
V = 595.1(2) Å3
, R1 = 0.0492; 2·4H2O: C13H22N2O6, Mr = 302.32, triclinic, space group P , a =
7.4411(15), b = 10.581(2), c = 11.235(2) Å, α = 108.96(3),
β = 96.14(3), γ = 107.41(3)°, V = 777.6(3) Å3
, R1 = 0.0443; 3·2H2O: C13H18N2O4,
Mr = 266.29, triclinic, space group P , a = 7.5951(8), b = 9.0353(8), c = 11.5716(10) Å, α =
82.878(7), β = 72.010(8), γ = 71.919(9)°, V = 717.62(13) Å3
, R1 = 0.0522.",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021",
title = "SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE, WATER ASSISTED ASSEMBLY OF PYRIDONE ZWITTERIONS",
pages = "11-10",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6709"
}

Mašulović, A., Lađarević, J., Radovanović, L., Gak Simić, K., Trišović, N., Rogan, J.,& Mijin, D.. (2021). SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021
Beograd : Srpsko kristalografsko društvo., 10-11.
https://hdl.handle.net/21.15107/rcub_technorep_6709

Mašulović A, Lađarević J, Radovanović L, Gak Simić K, Trišović N, Rogan J, Mijin D. SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021. 2021;:10-11.
https://hdl.handle.net/21.15107/rcub_technorep_6709 .

Mašulović, Aleksandra, Lađarević, Jelena, Radovanović, Lidija, Gak Simić, Kristina, Trišović, Nemanja, Rogan, Jelena, Mijin, Dušan, "SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE" in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021 (2021):10-11,
https://hdl.handle.net/21.15107/rcub_technorep_6709 .

TY  - CONF
AU  - Gak Simić, Kristina
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
AU  - Janjić, Goran
AU  - Đorđević, Ivana
AU  - Trišović, Nemanja
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6708
AB  - Sintetisan je derivat cikloheksan-5-spirohidantoina i određena je njegova kristalna
struktura. Hijerarhijski razvoj kristalnog pakovanja diskutovan je sa aspekta
kooperativnosti dimernih motiva koji nastaju preko različitih intermolekulskih
interakcija, i to: jakih N–H···O vodoničnih veza i slabih C–H···O, C–H···Cl i C–H···π
interakcija. Kristalno pakovanje zadržava motiv, koji se obično sreće kod derivata
hidantoina, u kome su dva inverzano orijentisana molekula povezana parom N–H···O
vodoničnih veza (slika 1). Specifična strukturna karakteristika jesu paralelni slojevi
duž ac-ravni (slika 2). Pošto ovaj motiv povezuje svaki drugi sloj, rastojanje između
slojeva se naizmenično menja. Naknadna analiza Hiršfeldove površine omogućila je
razradu kvalitativnih i kvantitativnih doprinosa intermolekulskih interakcija
proučavanom kristalnom pakovanju. Kristalografski podaci 3-(4-hlorbenzoil)-1,3-diazaspiro[4.5]dekan-2,4-diona:
C15H15ClN2O3, Mr = 306.7, trikliničan sistem, prostorna grupa P–1, a = 6,2836(13), b =
10,928(2), c = 12,159(2) Å,  = 108,19(3),  = 99,76(3),  = 104,73(3) °, V = 738,4(3) Å3
, Z = 2,
F(000) = 320, ρx = 1,380 g cm–3
, μ(Mo Kα) = 0,270 mm–1
. Utačnjavanje sa F
2
(190 parametara)
dalo je R1 = 0,0821, wR2 = 0,1157, S = 1,031 za sve podatke i R1 = 0,0548 za 2707 uočenih
refleksija sa I ≥ 2σ(I).
AB  - A derivative of cyclohexane-5-spirohydantoin was synthesized and its crystal structure was determined. The hierarchical development of the crystal packing was discussed through cooperativity of
various dimeric motifs associated with the presence of different intermolecular interactions, namely strong N–H···O, and weaker C–H···O, C–H···Cl and C–H···π interactions. The crystal packing
retained the motif commonly found in hydantoin derivatives where two molecules related by inversion are linked by a pair of N–H∙∙∙O hydrogen bonds (Figure 1). A hallmark structural feature
was a parallel layer arrangement to the ac-plane (Figure 2) with alternating perpendicular separation, whereby this motif connect every second layer. An analysis of the Hirshfeld surface further
elaborated the qualitative and quantitative contributions of intermolecular interactions to the crystal packing. Crystal data for 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione: C15H15ClN2O3, Mr =
306.7, triclinic system, space group P–1, a = 6.2836(13), b = 10.928(2), c = 12.159(2) Å,  =
108.19(3),  = 99.76(3),  = 104.73(3) °, V = 738.4(3) Å3
, Z = 2, F(000) = 320, ρx = 1.380 g cm–3
,
μ(Mo Kα) = 0.270 mm–1
. The refinement on F
2
(190 parameters) yielded R1 = 0.0821, wR2 =
0.1157, S = 1.031 for all data, and R1 = 0.0548 for 2707 observed reflections with I ≥ 2σ(I).
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021
T1  - SUPRAMOLEKULSKA ORGANIZACIJA 3-(4-HLORBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA
T1  - SUPRAMOLECULAR ASSOCIATION IN 3-(4-CHLOROBENZOYL)-1,3- DIAZASPIRO[4.5]DECANE-2,4- DIONE
EP  - 25
SP  - 24
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6708
ER  - 

@conference{
author = "Gak Simić, Kristina and Lazić, Anita and Radovanović, Lidija and Rogan, Jelena and Janjić, Goran and Đorđević, Ivana and Trišović, Nemanja",
year = "2021",
abstract = "Sintetisan je derivat cikloheksan-5-spirohidantoina i određena je njegova kristalna
struktura. Hijerarhijski razvoj kristalnog pakovanja diskutovan je sa aspekta
kooperativnosti dimernih motiva koji nastaju preko različitih intermolekulskih
interakcija, i to: jakih N–H···O vodoničnih veza i slabih C–H···O, C–H···Cl i C–H···π
interakcija. Kristalno pakovanje zadržava motiv, koji se obično sreće kod derivata
hidantoina, u kome su dva inverzano orijentisana molekula povezana parom N–H···O
vodoničnih veza (slika 1). Specifična strukturna karakteristika jesu paralelni slojevi
duž ac-ravni (slika 2). Pošto ovaj motiv povezuje svaki drugi sloj, rastojanje između
slojeva se naizmenično menja. Naknadna analiza Hiršfeldove površine omogućila je
razradu kvalitativnih i kvantitativnih doprinosa intermolekulskih interakcija
proučavanom kristalnom pakovanju. Kristalografski podaci 3-(4-hlorbenzoil)-1,3-diazaspiro[4.5]dekan-2,4-diona:
C15H15ClN2O3, Mr = 306.7, trikliničan sistem, prostorna grupa P–1, a = 6,2836(13), b =
10,928(2), c = 12,159(2) Å,  = 108,19(3),  = 99,76(3),  = 104,73(3) °, V = 738,4(3) Å3
, Z = 2,
F(000) = 320, ρx = 1,380 g cm–3
, μ(Mo Kα) = 0,270 mm–1
. Utačnjavanje sa F
2
(190 parametara)
dalo je R1 = 0,0821, wR2 = 0,1157, S = 1,031 za sve podatke i R1 = 0,0548 za 2707 uočenih
refleksija sa I ≥ 2σ(I)., A derivative of cyclohexane-5-spirohydantoin was synthesized and its crystal structure was determined. The hierarchical development of the crystal packing was discussed through cooperativity of
various dimeric motifs associated with the presence of different intermolecular interactions, namely strong N–H···O, and weaker C–H···O, C–H···Cl and C–H···π interactions. The crystal packing
retained the motif commonly found in hydantoin derivatives where two molecules related by inversion are linked by a pair of N–H∙∙∙O hydrogen bonds (Figure 1). A hallmark structural feature
was a parallel layer arrangement to the ac-plane (Figure 2) with alternating perpendicular separation, whereby this motif connect every second layer. An analysis of the Hirshfeld surface further
elaborated the qualitative and quantitative contributions of intermolecular interactions to the crystal packing. Crystal data for 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione: C15H15ClN2O3, Mr =
306.7, triclinic system, space group P–1, a = 6.2836(13), b = 10.928(2), c = 12.159(2) Å,  =
108.19(3),  = 99.76(3),  = 104.73(3) °, V = 738.4(3) Å3
, Z = 2, F(000) = 320, ρx = 1.380 g cm–3
,
μ(Mo Kα) = 0.270 mm–1
. The refinement on F
2
(190 parameters) yielded R1 = 0.0821, wR2 =
0.1157, S = 1.031 for all data, and R1 = 0.0548 for 2707 observed reflections with I ≥ 2σ(I).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021",
title = "SUPRAMOLEKULSKA ORGANIZACIJA 3-(4-HLORBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA, SUPRAMOLECULAR ASSOCIATION IN 3-(4-CHLOROBENZOYL)-1,3- DIAZASPIRO[4.5]DECANE-2,4- DIONE",
pages = "25-24",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6708"
}

Gak Simić, K., Lazić, A., Radovanović, L., Rogan, J., Janjić, G., Đorđević, I.,& Trišović, N.. (2021). SUPRAMOLEKULSKA ORGANIZACIJA 3-(4-HLORBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021
Beograd : Srpsko kristalografsko društvo., 24-25.
https://hdl.handle.net/21.15107/rcub_technorep_6708

Gak Simić K, Lazić A, Radovanović L, Rogan J, Janjić G, Đorđević I, Trišović N. SUPRAMOLEKULSKA ORGANIZACIJA 3-(4-HLORBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021. 2021;:24-25.
https://hdl.handle.net/21.15107/rcub_technorep_6708 .

Gak Simić, Kristina, Lazić, Anita, Radovanović, Lidija, Rogan, Jelena, Janjić, Goran, Đorđević, Ivana, Trišović, Nemanja, "SUPRAMOLEKULSKA ORGANIZACIJA 3-(4-HLORBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA" in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021 (2021):24-25,
https://hdl.handle.net/21.15107/rcub_technorep_6708 .

TY  - CONF
AU  - Lazić, Anita
AU  - Gak Simić, Kristina
AU  - Trišović, Nemanja
AU  - Bačević, Milena
AU  - Banjac, Nebojša
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6785
AB  - Succinimide (pyrrolidine-2,5-dione) derivatives are organic compounds with a wide spectrum of pharmacological activities. Analogs of this cyclic ureide are well-known anticonvulsants (ethosuccinimide, metosuccinimide and fensuccinimide), antipsychotics, and sedatives, anticancer and antiviral agents. In this paper, using a modified microwave procedure, two succinimide derivatives were synthetized and completely structurally characterized by melting point, as well as FT-IR/ATR, 1H NMR, 13C NMR and elemental analysis. The impact of chemical structure on the pharmacological potential of succinimide derivatives was evaluated using the pioneering "rule of five", Veber, Egan, and Ghose’s empirical criteria, as well as using different in silico methods. Obtained values of molecular descriptors were compared with the characteristic values for reference drugs such as methosuccinimide and ethosuccinimide. Calculated molecular descriptors suggest that the investigated compounds fulfill necessary empirical criteria which qualify them as interesting drug candidates. The obtained descriptors indicate a high degree of gastrointestinal absorption (98%) of the synthesized succinimide derivatives. They are expected to successfully pass through the blood-brain barrier due to the adequate lipophilicity. Also, depending on the electronic characteristics of the substituents attached to the phenyl core, the studied compounds can act as activators or inhibitors of different cytochrome P450 isoenzymes.
PB  - Leskovac : Faculty of Technology
C3  - Proceedings / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021
T1  - Estimation of drug-likeness properties of selected disubstituted pyrrolidine-2,5-dione derivatives
EP  - 37
SP  - 31
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6785
ER  - 

@conference{
author = "Lazić, Anita and Gak Simić, Kristina and Trišović, Nemanja and Bačević, Milena and Banjac, Nebojša",
year = "2021",
abstract = "Succinimide (pyrrolidine-2,5-dione) derivatives are organic compounds with a wide spectrum of pharmacological activities. Analogs of this cyclic ureide are well-known anticonvulsants (ethosuccinimide, metosuccinimide and fensuccinimide), antipsychotics, and sedatives, anticancer and antiviral agents. In this paper, using a modified microwave procedure, two succinimide derivatives were synthetized and completely structurally characterized by melting point, as well as FT-IR/ATR, 1H NMR, 13C NMR and elemental analysis. The impact of chemical structure on the pharmacological potential of succinimide derivatives was evaluated using the pioneering "rule of five", Veber, Egan, and Ghose’s empirical criteria, as well as using different in silico methods. Obtained values of molecular descriptors were compared with the characteristic values for reference drugs such as methosuccinimide and ethosuccinimide. Calculated molecular descriptors suggest that the investigated compounds fulfill necessary empirical criteria which qualify them as interesting drug candidates. The obtained descriptors indicate a high degree of gastrointestinal absorption (98%) of the synthesized succinimide derivatives. They are expected to successfully pass through the blood-brain barrier due to the adequate lipophilicity. Also, depending on the electronic characteristics of the substituents attached to the phenyl core, the studied compounds can act as activators or inhibitors of different cytochrome P450 isoenzymes.",
publisher = "Leskovac : Faculty of Technology",
journal = "Proceedings / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021",
title = "Estimation of drug-likeness properties of selected disubstituted pyrrolidine-2,5-dione derivatives",
pages = "37-31",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6785"
}

Lazić, A., Gak Simić, K., Trišović, N., Bačević, M.,& Banjac, N.. (2021). Estimation of drug-likeness properties of selected disubstituted pyrrolidine-2,5-dione derivatives. in Proceedings / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021
Leskovac : Faculty of Technology., 31-37.
https://hdl.handle.net/21.15107/rcub_technorep_6785

Lazić A, Gak Simić K, Trišović N, Bačević M, Banjac N. Estimation of drug-likeness properties of selected disubstituted pyrrolidine-2,5-dione derivatives. in Proceedings / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021. 2021;:31-37.
https://hdl.handle.net/21.15107/rcub_technorep_6785 .

Lazić, Anita, Gak Simić, Kristina, Trišović, Nemanja, Bačević, Milena, Banjac, Nebojša, "Estimation of drug-likeness properties of selected disubstituted pyrrolidine-2,5-dione derivatives" in Proceedings / 14th Symposium with International Participation "Novel Technologies and Economic Development" Leskovac, October, 22-23, 2021 (2021):31-37,
https://hdl.handle.net/21.15107/rcub_technorep_6785 .

TY  - CONF
AU  - Lazić, Anita
AU  - Gak Simić, Kristina
AU  - Trišović, Nemanja
AU  - Banjac, Nebojša
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6773
AB  - Succinimide (pyrrolidine-2,5-dione) derivatives represent organic compounds with a broad spectrum of pharmacological activity. Succinimide derivatives are well known anticonvulsants (ethosuccinimide, metosuccinimide and fensuccinimide), antipsychotics, sedatives, anticancer and antiviral agents. In this work, using a modified microwave procedure, succinimide derivatives bearing a meta and/or para-substituted phenyl group in position 1 and 4 were synthetized and completely structurally characterized by melting point, FT-IR/ATR, 1H NMR, 13C NMR and UV-Vis spectra and elemental analysis. The position of the absorption maxima of newly synthesized compounds in different solvents is considered from the aspect of specific and nonspecific interactions established between the molecules. The influence of the chemical structure on the pharmacological potential of succinimide derivatives was evaluated using the "rule of five", Veber, Egan and Ghose’s empirical criteria, as well as using different in silico methods. The obtained values of molecular descriptors were then compared with the characteristic values for reference drugs such as methosuccinimide and ethosuccinimide. Calculated molecular descriptors indicate that the investigated compounds fulfill necessary empirical criteria which qualify them as interesting drug candidates.
AB  - Derivati sukcinimida (pirolidin-2,5-diona) predstavljaju organska jedinjenja širokog spektra farmakološke aktivnosti. Derivati ovog jedinjenja poznati su antikonvulzivi (etosukcinimid, metosukcinimid i fensukcinimid), antipsihotici, sedativi, antikancerogeni i antivirusni agensi. U okviru ovog rada, primenom modifikovanog mikrotalasnog postupka, sintetisani su pirolidin-2,5-dioni koji u položajima 1 i 4 sadrže meta i/ili para-supstituisanu fenil-grupu. Njihova struktura potvrđena je određivanjem temperature topljenja, primenom FT-IR/ATR, 1H NMR, 13C NMR i UV-Vis spektroksopskih metoda i elementarne analize. Položaj apsorpcionih maksimuma novosintetisanih jedinjenja u različitim rastvaračima razmatran je sa apsekta specifičnih i nespecifičnih interakcija koje se uspostavljaju između molekula rastvorene supstance i molekula rastvarača. Uticaj hemijske strukture na farmakološki potencijal derivata pirolidin-2,5-diona, procenjen je primenom „pravila broja pet“, Veberovog, Eganovog i Gozovog emirijskog kriterijuma, kao i primenom različitih in silico metoda. Dobijene vrednosti molekulskih deskriptora potom su upoređene sa vrednostima karakterističnim za referentne lekove kao što su metosukcinimid i etosukcinimid. Dobijene vrednosti molekulskih deskriptora ukazuju da proučavana jedinjenja zadovoljavaju sve empirijske kriterijume neophodne za dalja ispitivanja lekova.
PB  - Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku
C3  - Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad
T1  - Synthesis of disubstituted pyrrolidine-2,5-dione derivatives using the microwave procedure and evaluation of their pharmacokinetically relevant properties
T1  - Sinteza disupstituisanih derivata pirolidin-2,5-diona primenom mikrotalasnog postupka i evaluacija njihovih farmakokinetički relevantnih svojstava
EP  - 96
SP  - 89
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6773
ER  - 

@conference{
author = "Lazić, Anita and Gak Simić, Kristina and Trišović, Nemanja and Banjac, Nebojša",
year = "2021",
abstract = "Succinimide (pyrrolidine-2,5-dione) derivatives represent organic compounds with a broad spectrum of pharmacological activity. Succinimide derivatives are well known anticonvulsants (ethosuccinimide, metosuccinimide and fensuccinimide), antipsychotics, sedatives, anticancer and antiviral agents. In this work, using a modified microwave procedure, succinimide derivatives bearing a meta and/or para-substituted phenyl group in position 1 and 4 were synthetized and completely structurally characterized by melting point, FT-IR/ATR, 1H NMR, 13C NMR and UV-Vis spectra and elemental analysis. The position of the absorption maxima of newly synthesized compounds in different solvents is considered from the aspect of specific and nonspecific interactions established between the molecules. The influence of the chemical structure on the pharmacological potential of succinimide derivatives was evaluated using the "rule of five", Veber, Egan and Ghose’s empirical criteria, as well as using different in silico methods. The obtained values of molecular descriptors were then compared with the characteristic values for reference drugs such as methosuccinimide and ethosuccinimide. Calculated molecular descriptors indicate that the investigated compounds fulfill necessary empirical criteria which qualify them as interesting drug candidates., Derivati sukcinimida (pirolidin-2,5-diona) predstavljaju organska jedinjenja širokog spektra farmakološke aktivnosti. Derivati ovog jedinjenja poznati su antikonvulzivi (etosukcinimid, metosukcinimid i fensukcinimid), antipsihotici, sedativi, antikancerogeni i antivirusni agensi. U okviru ovog rada, primenom modifikovanog mikrotalasnog postupka, sintetisani su pirolidin-2,5-dioni koji u položajima 1 i 4 sadrže meta i/ili para-supstituisanu fenil-grupu. Njihova struktura potvrđena je određivanjem temperature topljenja, primenom FT-IR/ATR, 1H NMR, 13C NMR i UV-Vis spektroksopskih metoda i elementarne analize. Položaj apsorpcionih maksimuma novosintetisanih jedinjenja u različitim rastvaračima razmatran je sa apsekta specifičnih i nespecifičnih interakcija koje se uspostavljaju između molekula rastvorene supstance i molekula rastvarača. Uticaj hemijske strukture na farmakološki potencijal derivata pirolidin-2,5-diona, procenjen je primenom „pravila broja pet“, Veberovog, Eganovog i Gozovog emirijskog kriterijuma, kao i primenom različitih in silico metoda. Dobijene vrednosti molekulskih deskriptora potom su upoređene sa vrednostima karakterističnim za referentne lekove kao što su metosukcinimid i etosukcinimid. Dobijene vrednosti molekulskih deskriptora ukazuju da proučavana jedinjenja zadovoljavaju sve empirijske kriterijume neophodne za dalja ispitivanja lekova.",
publisher = "Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku",
journal = "Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad",
title = "Synthesis of disubstituted pyrrolidine-2,5-dione derivatives using the microwave procedure and evaluation of their pharmacokinetically relevant properties, Sinteza disupstituisanih derivata pirolidin-2,5-diona primenom mikrotalasnog postupka i evaluacija njihovih farmakokinetički relevantnih svojstava",
pages = "96-89",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6773"
}

Lazić, A., Gak Simić, K., Trišović, N.,& Banjac, N.. (2021). Synthesis of disubstituted pyrrolidine-2,5-dione derivatives using the microwave procedure and evaluation of their pharmacokinetically relevant properties. in Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad
Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku., 89-96.
https://hdl.handle.net/21.15107/rcub_technorep_6773

Lazić A, Gak Simić K, Trišović N, Banjac N. Synthesis of disubstituted pyrrolidine-2,5-dione derivatives using the microwave procedure and evaluation of their pharmacokinetically relevant properties. in Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad. 2021;:89-96.
https://hdl.handle.net/21.15107/rcub_technorep_6773 .

Lazić, Anita, Gak Simić, Kristina, Trišović, Nemanja, Banjac, Nebojša, "Synthesis of disubstituted pyrrolidine-2,5-dione derivatives using the microwave procedure and evaluation of their pharmacokinetically relevant properties" in Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad (2021):89-96,
https://hdl.handle.net/21.15107/rcub_technorep_6773 .

TY  - CONF
AU  - Gak Simić, Kristina
AU  - Lazić, Anita
AU  - Trišović, Nemanja
AU  - Valentić, Nataša
AU  - Matović, Luka
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6772
AB  - Molecular switches that can undertake reversible switching between two or more different states due to an external triggering stimulus are employed in the fabrication of various optoelectronic devices and smart materials and also found many applications in sensing, molecular self-assembly and photo-controlled biological systems. Photochromic organic molecules possessing bistable characteristics, represent attractive materials for the design of molecular switches owing to their considerable structural diversity, molecular conformations, electronic structures, and the possibility to reversibly alter from one state to another by external stimulations such as light irradiation. In this article, we explore the potential of halogen substituted benzylidenehydantoin-based molecules as novel light-sensitive materials and their solvatochromic behavior by recording the absorption spectra in the selected solvent set and evaluating effects of the specific and nonspecific solvent–solute interactions on the absorption maxima shifts using linear solvatation energy relationship, i.e. equations proposed by Kamlet-Taft and Katalan.. The preliminary results of this study will be promising starting point for design of novel photoactive materials with a broad spectrum of applications.
AB  - Molekulski prekidači koji se mogu mogu reverzibilno prevoditi iz jednog stabilnog stanja u drugo pod dejstvom nekog spoljašnjeg faktora, uveliko se primenjuju u proizvodnji različitih optičkih i elektronskih uređaja, pametnih materijala kao i raznovrsnih materijala sa biološkom primenom. Bistabilni fotohromni organski molekuli, predstavljaju akraktivne materijale za proizvodnju molekulskih prekidača zahvaljujući svojoj strukturnoj raznovrsnosti, molekulskim konformacijama, elektronskim karakteristikama i mogućnosti prevođenja iz jednog stabilnog stanja u drugo pod dejstvom svetlosti. U ovom radu, proučavana je mogućnost primene halogen supstituisanih benzilidenhidantoina u proizvodnji fotosenzitivnih materijala kao i njihova solvatohromna svojstva određivanjem odgovarajućih apsorpcionih maksimuma u odabranom setu rastvarača, a takođe su analizirani specifični i nespecifični efekti rastvarača na pomeranje apsorpcionih maksimuma primenom Kamlet-Taftove i Katalanove jednačine. Preliminarni rezultati ovog istraživanja predstavljaju dobru polaznu tačku u dizajniranju novih fotoaktivnih materijala sa širokim spektrom primene.
PB  - Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku
C3  - Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad
T1  - A reversible molecular switches based on halogen substituted benzylidenehydantoins
T1  - Reverzibilni halogen supstituisani benzilidinhidantoinski molekulski prekidači
EP  - 103
SP  - 97
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6772
ER  - 

@conference{
author = "Gak Simić, Kristina and Lazić, Anita and Trišović, Nemanja and Valentić, Nataša and Matović, Luka",
year = "2021",
abstract = "Molecular switches that can undertake reversible switching between two or more different states due to an external triggering stimulus are employed in the fabrication of various optoelectronic devices and smart materials and also found many applications in sensing, molecular self-assembly and photo-controlled biological systems. Photochromic organic molecules possessing bistable characteristics, represent attractive materials for the design of molecular switches owing to their considerable structural diversity, molecular conformations, electronic structures, and the possibility to reversibly alter from one state to another by external stimulations such as light irradiation. In this article, we explore the potential of halogen substituted benzylidenehydantoin-based molecules as novel light-sensitive materials and their solvatochromic behavior by recording the absorption spectra in the selected solvent set and evaluating effects of the specific and nonspecific solvent–solute interactions on the absorption maxima shifts using linear solvatation energy relationship, i.e. equations proposed by Kamlet-Taft and Katalan.. The preliminary results of this study will be promising starting point for design of novel photoactive materials with a broad spectrum of applications., Molekulski prekidači koji se mogu mogu reverzibilno prevoditi iz jednog stabilnog stanja u drugo pod dejstvom nekog spoljašnjeg faktora, uveliko se primenjuju u proizvodnji različitih optičkih i elektronskih uređaja, pametnih materijala kao i raznovrsnih materijala sa biološkom primenom. Bistabilni fotohromni organski molekuli, predstavljaju akraktivne materijale za proizvodnju molekulskih prekidača zahvaljujući svojoj strukturnoj raznovrsnosti, molekulskim konformacijama, elektronskim karakteristikama i mogućnosti prevođenja iz jednog stabilnog stanja u drugo pod dejstvom svetlosti. U ovom radu, proučavana je mogućnost primene halogen supstituisanih benzilidenhidantoina u proizvodnji fotosenzitivnih materijala kao i njihova solvatohromna svojstva određivanjem odgovarajućih apsorpcionih maksimuma u odabranom setu rastvarača, a takođe su analizirani specifični i nespecifični efekti rastvarača na pomeranje apsorpcionih maksimuma primenom Kamlet-Taftove i Katalanove jednačine. Preliminarni rezultati ovog istraživanja predstavljaju dobru polaznu tačku u dizajniranju novih fotoaktivnih materijala sa širokim spektrom primene.",
publisher = "Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku",
journal = "Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad",
title = "A reversible molecular switches based on halogen substituted benzylidenehydantoins, Reverzibilni halogen supstituisani benzilidinhidantoinski molekulski prekidači",
pages = "103-97",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6772"
}

Gak Simić, K., Lazić, A., Trišović, N., Valentić, N.,& Matović, L.. (2021). A reversible molecular switches based on halogen substituted benzylidenehydantoins. in Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad
Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku., 97-103.
https://hdl.handle.net/21.15107/rcub_technorep_6772

Gak Simić K, Lazić A, Trišović N, Valentić N, Matović L. A reversible molecular switches based on halogen substituted benzylidenehydantoins. in Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad. 2021;:97-103.
https://hdl.handle.net/21.15107/rcub_technorep_6772 .

Gak Simić, Kristina, Lazić, Anita, Trišović, Nemanja, Valentić, Nataša, Matović, Luka, "A reversible molecular switches based on halogen substituted benzylidenehydantoins" in Zbornik radova / 34. Međunarodni kongres o procesnoj industriji, PROCESING '21, 3. i 4. jun 2021, Novi Sad (2021):97-103,
https://hdl.handle.net/21.15107/rcub_technorep_6772 .

TY  - JOUR
AU  - Gak Simić, Kristina
AU  - Đorđević, Ivana
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Petković-Benazzouz, Marija
AU  - Rogan, Jelena
AU  - Trišović, Nemanja
AU  - Janjić, Goran
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4888
AB  - The quantitative assessment of intermolecular interactions and their cooperative effects has been performed in spirohydantoin-based model compounds, 3-benzoyl-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-fluorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), through single crystal X-ray crystallography and quantum chemical studies. In both crystal structures, molecules generate the same hydrogen-bonded centrosymmetric R22(8) synthon. The extended supramolecular architectures depend on the C-HMIDLINE HORIZONTAL ELLIPSISO, C-HMIDLINE HORIZONTAL ELLIPSIS pi, stacking interactions and parallel interactions at large offsets, which lead to molecular sheets and further, with the assistance of the C-HMIDLINE HORIZONTAL ELLIPSISF interaction in the case of 2, to three-dimensional networks. Electrostatic potential maps have indicated that formation of the intermolecular FMIDLINE HORIZONTAL ELLIPSISF interaction in the crystal structure of 2 results in a new region with a larger surface area and a higher negative potential in comparison to the individual fluorine atoms. Establishment of this interaction leads to strengthening of the interaction of one of the fluorine atoms with a third molecule from the environment which does not interact with both of them. When this third molecule interacts with both fluorine atoms simultaneously, the calculations have shown that the effect of strengthening of the individual interactions due to formation of the FMIDLINE HORIZONTAL ELLIPSISF interaction is absent.
T2  - CrystEngComm
T1  - On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives
EP  - 2622
IS  - 13
SP  - 2606
VL  - 23
DO  - 10.1039/d0ce01841d
ER  - 

@article{
author = "Gak Simić, Kristina and Đorđević, Ivana and Lazić, Anita and Radovanović, Lidija and Petković-Benazzouz, Marija and Rogan, Jelena and Trišović, Nemanja and Janjić, Goran",
year = "2021",
abstract = "The quantitative assessment of intermolecular interactions and their cooperative effects has been performed in spirohydantoin-based model compounds, 3-benzoyl-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-fluorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), through single crystal X-ray crystallography and quantum chemical studies. In both crystal structures, molecules generate the same hydrogen-bonded centrosymmetric R22(8) synthon. The extended supramolecular architectures depend on the C-HMIDLINE HORIZONTAL ELLIPSISO, C-HMIDLINE HORIZONTAL ELLIPSIS pi, stacking interactions and parallel interactions at large offsets, which lead to molecular sheets and further, with the assistance of the C-HMIDLINE HORIZONTAL ELLIPSISF interaction in the case of 2, to three-dimensional networks. Electrostatic potential maps have indicated that formation of the intermolecular FMIDLINE HORIZONTAL ELLIPSISF interaction in the crystal structure of 2 results in a new region with a larger surface area and a higher negative potential in comparison to the individual fluorine atoms. Establishment of this interaction leads to strengthening of the interaction of one of the fluorine atoms with a third molecule from the environment which does not interact with both of them. When this third molecule interacts with both fluorine atoms simultaneously, the calculations have shown that the effect of strengthening of the individual interactions due to formation of the FMIDLINE HORIZONTAL ELLIPSISF interaction is absent.",
journal = "CrystEngComm",
title = "On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives",
pages = "2622-2606",
number = "13",
volume = "23",
doi = "10.1039/d0ce01841d"
}

Gak Simić, K., Đorđević, I., Lazić, A., Radovanović, L., Petković-Benazzouz, M., Rogan, J., Trišović, N.,& Janjić, G.. (2021). On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives. in CrystEngComm, 23(13), 2606-2622.
https://doi.org/10.1039/d0ce01841d

Gak Simić K, Đorđević I, Lazić A, Radovanović L, Petković-Benazzouz M, Rogan J, Trišović N, Janjić G. On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives. in CrystEngComm. 2021;23(13):2606-2622.
doi:10.1039/d0ce01841d .

Gak Simić, Kristina, Đorđević, Ivana, Lazić, Anita, Radovanović, Lidija, Petković-Benazzouz, Marija, Rogan, Jelena, Trišović, Nemanja, Janjić, Goran, "On the supramolecular outcomes of fluorination of cyclohexane-5-spirohydantoin derivatives" in CrystEngComm, 23, no. 13 (2021):2606-2622,
https://doi.org/10.1039/d0ce01841d . .

TY  - JOUR
AU  - Gak Simić, Kristina
AU  - Đorđevic, Ivana
AU  - Janjic, Goran
AU  - Datz, Daniel
AU  - Toth-Katona, Tibor
AU  - Trišović, Nemanja
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4773
AB  - A new liquid crystal dimer, 1,12-bis(4-(2-(4-nitrophenyl)ethenyl)phenoxy)dodecane, was synthesized and structurally characterized. The compound exhibited enantiotropic nematic phase. The spectroscopic properties were analysed by UV-Vis and fluorescence techniques. Theoretical calculations were used to predict the UV-Vis spectral properties of three isomers and propose a mechanism of conversion between them. The obtained results present a solid basis for the future studies on the stilbene-based liquid crystal dimers, thus affording guidelines for development of a structure-property relationship of these compounds.
T2  - Journal of Molecular Liquids
T1  - On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: A combined experimental and theoretical study
VL  - 339
DO  - 10.1016/j.molliq.2021.116969
ER  - 

@article{
author = "Gak Simić, Kristina and Đorđevic, Ivana and Janjic, Goran and Datz, Daniel and Toth-Katona, Tibor and Trišović, Nemanja",
year = "2021",
abstract = "A new liquid crystal dimer, 1,12-bis(4-(2-(4-nitrophenyl)ethenyl)phenoxy)dodecane, was synthesized and structurally characterized. The compound exhibited enantiotropic nematic phase. The spectroscopic properties were analysed by UV-Vis and fluorescence techniques. Theoretical calculations were used to predict the UV-Vis spectral properties of three isomers and propose a mechanism of conversion between them. The obtained results present a solid basis for the future studies on the stilbene-based liquid crystal dimers, thus affording guidelines for development of a structure-property relationship of these compounds.",
journal = "Journal of Molecular Liquids",
title = "On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: A combined experimental and theoretical study",
volume = "339",
doi = "10.1016/j.molliq.2021.116969"
}

Gak Simić, K., Đorđevic, I., Janjic, G., Datz, D., Toth-Katona, T.,& Trišović, N.. (2021). On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: A combined experimental and theoretical study. in Journal of Molecular Liquids, 339.
https://doi.org/10.1016/j.molliq.2021.116969

Gak Simić K, Đorđevic I, Janjic G, Datz D, Toth-Katona T, Trišović N. On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: A combined experimental and theoretical study. in Journal of Molecular Liquids. 2021;339.
doi:10.1016/j.molliq.2021.116969 .

Gak Simić, Kristina, Đorđevic, Ivana, Janjic, Goran, Datz, Daniel, Toth-Katona, Tibor, Trišović, Nemanja, "On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: A combined experimental and theoretical study" in Journal of Molecular Liquids, 339 (2021),
https://doi.org/10.1016/j.molliq.2021.116969 . .

TY  - CONF
AU  - Lazić, Anita
AU  - Gak, Kristina
AU  - Mijin, Dušan
AU  - Valentić, Nataša
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7461
AB  - Azo dyes represent a structurally diverse class of organic dyes with one or more azo groups (–
N=N–) as a bridge between organic residues of which at least one is an aromatic moiety. Many
methods are developed for synthesis of azo compounds. The majority of these methods is based on
the coupling of diazonium salts with various aromatic organic compounds such as phenols, naphthols,
arylamines or pyrazolones.. The importance of azo dyes is reflected in the fact that they account
for 60 % of the total number of the dye structures known to be manufactured and used in the coloration
of textile, leather, plastics and cosmetics. The present study aims to investigate whether four
novel arylazo pyridine dyes obtained according to the most common method of diazocoupling may
be used as synthetic colorants which are capable of forming noncovalent bonds with the textile substrates.
To gain an insight into interaction which the investigated azo dyes establish with their environment,
their absorption spectra were recorded in fifteen solvents of different polarity and the solvent/
substituent effects on the UV-Vis absorption band positions, intensity and shape, were discussed.
Considering the broad applications of arylazo pyridone dyes, as well as the fact that their relative
importance may increase in the future, results obtained in this study serve as a basis for further
investigations.
AB  - Azo boje predstavljaju strukturno najraznovrsniju klasu organskih jedinjenja koja sadrže jednu
ili više azo grupa (–N=N–) koje premošćavaju dva organska motiva od kojih je bar jedan aromatičan.
Od svih sintetskih postupaka za dobijanje azo boja, najviše se primenjuje klasična metoda zasnovana
na kuplovanju diazonijum soli sa različitim aromatičnim jedinjenjima kao što su fenoli, naftoli, arilamini ili pirazoloni. Da su azo boje od neprocenjivog značaja u različitim granama industrije gde
se primenjuju za nijansiranje tekstila, kože, plastike i kozmetičkih proizvoda, govori i činjenica da su
zastupljene sa preko 60%. Cilj rada je da se ispita mogućnost primene četiri nove arilazo piridonske
boje dobijene klasičnom metodom diazokuplovanja u bojenju sintetskih vlakana. Da bi se stekao uvid
u način uspostavljanja intermolekulskih interakcija između proučavanih arilazo piridonskih boja i
njihovog okruženja, snimljeni su odgovarajući apsorpcioni spektri u 15 rastvarača različite polarnosti, a zatim je diskutovan uticaj polarnosti rastvarača i efekata supstituenata na položaj, intenzitet i
oblik apsorpcionog maksimuma. Uzimajući u obzir širok spektar primene arilazo piridonskih boja
kao i činjenicu da će njihov značaj konstantno rasti, rezultati ostvareni u ovom radu predstavljaju
interesantnu osnovu za buduća istraživanja.
PB  - Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku
C3  - Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020
T1  - EVALUATION OF SOLVENT AND SUBSTITUENT EFFECTS ON ABSORPTION SPECTRA OF NEW SYNTHETIC COLORANTS WITH PYRIDONE CORE
T1  - EVALUACIJA UTICAJA RASTVARAČA I EFEKATA SUPSTITUENATA NA POLOŽAJ APSORPCIONIH MAKSIMUMA NOVIH SINTETSKIH BOJA SA PIRIDONOM KAO CENTRLNIM PRSTENOM
EP  - 30
SP  - 23
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7461
ER  - 

@conference{
author = "Lazić, Anita and Gak, Kristina and Mijin, Dušan and Valentić, Nataša",
year = "2020",
abstract = "Azo dyes represent a structurally diverse class of organic dyes with one or more azo groups (–
N=N–) as a bridge between organic residues of which at least one is an aromatic moiety. Many
methods are developed for synthesis of azo compounds. The majority of these methods is based on
the coupling of diazonium salts with various aromatic organic compounds such as phenols, naphthols,
arylamines or pyrazolones.. The importance of azo dyes is reflected in the fact that they account
for 60 % of the total number of the dye structures known to be manufactured and used in the coloration
of textile, leather, plastics and cosmetics. The present study aims to investigate whether four
novel arylazo pyridine dyes obtained according to the most common method of diazocoupling may
be used as synthetic colorants which are capable of forming noncovalent bonds with the textile substrates.
To gain an insight into interaction which the investigated azo dyes establish with their environment,
their absorption spectra were recorded in fifteen solvents of different polarity and the solvent/
substituent effects on the UV-Vis absorption band positions, intensity and shape, were discussed.
Considering the broad applications of arylazo pyridone dyes, as well as the fact that their relative
importance may increase in the future, results obtained in this study serve as a basis for further
investigations., Azo boje predstavljaju strukturno najraznovrsniju klasu organskih jedinjenja koja sadrže jednu
ili više azo grupa (–N=N–) koje premošćavaju dva organska motiva od kojih je bar jedan aromatičan.
Od svih sintetskih postupaka za dobijanje azo boja, najviše se primenjuje klasična metoda zasnovana
na kuplovanju diazonijum soli sa različitim aromatičnim jedinjenjima kao što su fenoli, naftoli, arilamini ili pirazoloni. Da su azo boje od neprocenjivog značaja u različitim granama industrije gde
se primenjuju za nijansiranje tekstila, kože, plastike i kozmetičkih proizvoda, govori i činjenica da su
zastupljene sa preko 60%. Cilj rada je da se ispita mogućnost primene četiri nove arilazo piridonske
boje dobijene klasičnom metodom diazokuplovanja u bojenju sintetskih vlakana. Da bi se stekao uvid
u način uspostavljanja intermolekulskih interakcija između proučavanih arilazo piridonskih boja i
njihovog okruženja, snimljeni su odgovarajući apsorpcioni spektri u 15 rastvarača različite polarnosti, a zatim je diskutovan uticaj polarnosti rastvarača i efekata supstituenata na položaj, intenzitet i
oblik apsorpcionog maksimuma. Uzimajući u obzir širok spektar primene arilazo piridonskih boja
kao i činjenicu da će njihov značaj konstantno rasti, rezultati ostvareni u ovom radu predstavljaju
interesantnu osnovu za buduća istraživanja.",
publisher = "Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku",
journal = "Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020",
title = "EVALUATION OF SOLVENT AND SUBSTITUENT EFFECTS ON ABSORPTION SPECTRA OF NEW SYNTHETIC COLORANTS WITH PYRIDONE CORE, EVALUACIJA UTICAJA RASTVARAČA I EFEKATA SUPSTITUENATA NA POLOŽAJ APSORPCIONIH MAKSIMUMA NOVIH SINTETSKIH BOJA SA PIRIDONOM KAO CENTRLNIM PRSTENOM",
pages = "30-23",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7461"
}

Lazić, A., Gak, K., Mijin, D.,& Valentić, N.. (2020). EVALUATION OF SOLVENT AND SUBSTITUENT EFFECTS ON ABSORPTION SPECTRA OF NEW SYNTHETIC COLORANTS WITH PYRIDONE CORE. in Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020
Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku., 23-30.
https://hdl.handle.net/21.15107/rcub_technorep_7461

Lazić A, Gak K, Mijin D, Valentić N. EVALUATION OF SOLVENT AND SUBSTITUENT EFFECTS ON ABSORPTION SPECTRA OF NEW SYNTHETIC COLORANTS WITH PYRIDONE CORE. in Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020. 2020;:23-30.
https://hdl.handle.net/21.15107/rcub_technorep_7461 .

Lazić, Anita, Gak, Kristina, Mijin, Dušan, Valentić, Nataša, "EVALUATION OF SOLVENT AND SUBSTITUENT EFFECTS ON ABSORPTION SPECTRA OF NEW SYNTHETIC COLORANTS WITH PYRIDONE CORE" in Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020 (2020):23-30,
https://hdl.handle.net/21.15107/rcub_technorep_7461 .

TY  - CONF
AU  - Gak, Kristina
AU  - Lazić, Anita
AU  - Trišović, Nemanja
AU  - Valentić, Nataša
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7462
AB  - Molecular photochromic switches represent an intriguing class of organic molecules that can
be reversibly interconverted between two stable states by light. The resulting change may be the
consequence of trans→cis photoisomerization, photocyclization or a combination of both. With the
aim of development of novel light-sensitive materials, the present study reports two different ways of
synthesis of (Z)-5-(4-dodecyloxy)benzylidene)imidazolidine-2,4-dione and its structural characterization by various spectroscopic techniques. Besides, the solvatochromic behavior of new benzylidenehydantoin derivative has been evaluated by recording the absorption spectra in the selected solvent set and evaluating effects of the specific and nonspecific solvent–solute interactions on the absorption maxima shifts using linear solvatation energy relationship, i.e. equations proposed by Kamlet-Taft and Katalan. The preliminary results of this investigation represent promising starting point
for design of novel photoactive materials with a broad spectrum of applications.
AB  - Molekulski fotohromni prekidači predstavljaju male organske molekule ili supramolekulske
vrste koji se mogu reverzibilno interkonvertovati između dva stabilna stanja pod dejstvom svetlosti.
Nastala promena je najčešće posledica trans→cis fotoizomerizacije, fotociklizaicje ili kombinacije
ova dva procesa. U cilju kreiranja novih fotoaktivnih materijala, u ovom radu su prikazana dva
različita načina sinteze (Z)-5-(4-dodeciloksi)benziliden)imidazolidin-2,4-diona, kao i kompletna
strukturna karakterizacija ostvarena primenom različitih spektroskopskih metoda. U nastavku
istraživanja, izvršena je solvatohromna analiza ovog jedinjenja snimanjem apsorpcionih spektara u
odabranom setu rastvarača, a potom je razmatran uticaj specifičnih i nespecifičnih interakcija između molekula rastvarača i rastvorene supstance na položaj apsorpcionih maksimuma metodom linearne korelacije energije solvatacije, tj. Kamlet-Taftovom i Katalanovom jednačineom Preliminarni
rezultati ovog istraživanja dobra su polazna tačka za dizajniranje novih fotoaktivnih materijala sa
širokim spektrom primene.
PB  - Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku
C3  - Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020
T1  - SOLVATOCHROMIC STUDY OF NOVEL BENZYLIDENEHYDANTOIN AS A MOLECULAR PHOTOCHROMIC SWITCH
T1  - PROUČAVANJE SOLVATOHROMNIH SVOJSTAVA NOVOG BENZILIDENHIDANTOINA KAO MOLEKULSKOG FOTOHROMNOG PREKIDAČA
EP  - 38
SP  - 31
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7462
ER  - 

@conference{
author = "Gak, Kristina and Lazić, Anita and Trišović, Nemanja and Valentić, Nataša",
year = "2020",
abstract = "Molecular photochromic switches represent an intriguing class of organic molecules that can
be reversibly interconverted between two stable states by light. The resulting change may be the
consequence of trans→cis photoisomerization, photocyclization or a combination of both. With the
aim of development of novel light-sensitive materials, the present study reports two different ways of
synthesis of (Z)-5-(4-dodecyloxy)benzylidene)imidazolidine-2,4-dione and its structural characterization by various spectroscopic techniques. Besides, the solvatochromic behavior of new benzylidenehydantoin derivative has been evaluated by recording the absorption spectra in the selected solvent set and evaluating effects of the specific and nonspecific solvent–solute interactions on the absorption maxima shifts using linear solvatation energy relationship, i.e. equations proposed by Kamlet-Taft and Katalan. The preliminary results of this investigation represent promising starting point
for design of novel photoactive materials with a broad spectrum of applications., Molekulski fotohromni prekidači predstavljaju male organske molekule ili supramolekulske
vrste koji se mogu reverzibilno interkonvertovati između dva stabilna stanja pod dejstvom svetlosti.
Nastala promena je najčešće posledica trans→cis fotoizomerizacije, fotociklizaicje ili kombinacije
ova dva procesa. U cilju kreiranja novih fotoaktivnih materijala, u ovom radu su prikazana dva
različita načina sinteze (Z)-5-(4-dodeciloksi)benziliden)imidazolidin-2,4-diona, kao i kompletna
strukturna karakterizacija ostvarena primenom različitih spektroskopskih metoda. U nastavku
istraživanja, izvršena je solvatohromna analiza ovog jedinjenja snimanjem apsorpcionih spektara u
odabranom setu rastvarača, a potom je razmatran uticaj specifičnih i nespecifičnih interakcija između molekula rastvarača i rastvorene supstance na položaj apsorpcionih maksimuma metodom linearne korelacije energije solvatacije, tj. Kamlet-Taftovom i Katalanovom jednačineom Preliminarni
rezultati ovog istraživanja dobra su polazna tačka za dizajniranje novih fotoaktivnih materijala sa
širokim spektrom primene.",
publisher = "Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku",
journal = "Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020",
title = "SOLVATOCHROMIC STUDY OF NOVEL BENZYLIDENEHYDANTOIN AS A MOLECULAR PHOTOCHROMIC SWITCH, PROUČAVANJE SOLVATOHROMNIH SVOJSTAVA NOVOG BENZILIDENHIDANTOINA KAO MOLEKULSKOG FOTOHROMNOG PREKIDAČA",
pages = "38-31",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7462"
}

Gak, K., Lazić, A., Trišović, N.,& Valentić, N.. (2020). SOLVATOCHROMIC STUDY OF NOVEL BENZYLIDENEHYDANTOIN AS A MOLECULAR PHOTOCHROMIC SWITCH. in Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020
Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku., 31-38.
https://hdl.handle.net/21.15107/rcub_technorep_7462

Gak K, Lazić A, Trišović N, Valentić N. SOLVATOCHROMIC STUDY OF NOVEL BENZYLIDENEHYDANTOIN AS A MOLECULAR PHOTOCHROMIC SWITCH. in Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020. 2020;:31-38.
https://hdl.handle.net/21.15107/rcub_technorep_7462 .

Gak, Kristina, Lazić, Anita, Trišović, Nemanja, Valentić, Nataša, "SOLVATOCHROMIC STUDY OF NOVEL BENZYLIDENEHYDANTOIN AS A MOLECULAR PHOTOCHROMIC SWITCH" in Zbornik radova pisanih za 33. Međunarodni kongres o procesnoj industriji, PROCESING '20, Beograd, 10. septembar 2020 (2020):31-38,
https://hdl.handle.net/21.15107/rcub_technorep_7462 .

TY  - CONF
AU  - Valentić, Nataša
AU  - Lazić, Anita
AU  - Gak, Kristina
AU  - Trišović, Nemanja
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7463
AB  - Molecular switches, that are capable of transmitting information in a quick fashion, have an
important role in information technologies and have become key components of advanced materials.
Namely, molecular switches present small molecules or supramolecular species that can be reversibly shifted between two (or more) stable states possessing different physical features. In this way,
they enable complex systems to respond to changes in their environment including changes in light
intensity, temperature or voltage. In the present work, five pyridine-containing azo dyes were synthesized with a view to the development of novel molecular switches. The structural features of the investigated dyes were characterized by elemental analysis, FT-IR, 1H and 13C NMR spectroscopy,
while their UV/Vis absorption spectra were recorded in twenty solvents of different polarities. To
estimate the ability of the investigated dyes to interact with their environment, the effects of solvent
dipolarity/polarizability and solvent–solute hydrogen-bonding interactions on the shifts of the absorption maxima were rationalized by means of the linear solvation energy relationship concepts
proposed by Kamlet–Taft and Catalán. Based on the analysis of the structural effects on the sensitivity
of the investigated dyes to changes in the polarity of their environment, the possible applications of
these photoactive materials were further discussed.
AB  - Molekulski prekidači sposobni da brzo prenose informacije imaju važnu ulogu u informacionim
tehnologijama, a postali su i ključne komponente naprednih materijala. Naime, molekulski prekidači
predstavljaju male molekule ili supramolekulske vrste koji se mogu reverzibilno pomerati između dva
(ili više) stabilnih stanja različitih fizičkih svojstava. Na ovaj način oni omogućavaju da kompleksni
sistemi reaguju na promene u svom okruženju koje, između ostalog, obuhvataju promene u intenzitetu
svetlosti, temperature ili napona. U cilju razvoja novih molekulskih prekidača, pet azo boja koje
sadrže piridinsko jezgro je sintetisano u ovom radu i potpuno strukturno okarakterisano primenom
elementarne analize, FT-IR, 1H i 13C NMR spektroskopskih metoda. Njihovi UV/Vis apsorpcioni
spektri su određeni u dvadeset rastvarača različite polarnosti. Da bi se procenila sposobnost
proučavanih boja da uspostavljaju interakcije sa svojim okruženjem, uticaj
dipolarnosti/polarizabilnosti rastvarača i vodoničnog vezivanja između molekula rastvarača i
rastvorene supstance proučavani su metodama linearne korelacije energije solvatacije prema
Kamlet–Taftu i Katalanu. Na osnovu analize uticaja molekulske strukture na osetljivost proučavanih
boja na promene u polarnosti okruženja dalje su diskutovane moguće primene ovih fotoaktivnih
materijala.
PB  - Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku
C3  - Zbornik radova = Proceedings / 32. međunarodni kongres o procesnoj industriji, PROCESING '19, Beograd, 30. i 31. maj 2019
T1  - SOLVATOCHROMIC INVESTIGATION OF PYRIDINE-CONTAINING AZO DYES AS BUILDING BLOCKS FOR MOLECULAR SWITCHES
T1  - PROUČAVANJE SOLVATOHROMNIH SVOJSTAVA PIRIDINSKIH AZO BOJA KAO GRADIVNIH JEDINICA ZA MOLEKULSKE PREKIDAČE
EP  - 57
SP  - 53
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7463
ER  - 

@conference{
author = "Valentić, Nataša and Lazić, Anita and Gak, Kristina and Trišović, Nemanja",
year = "2019",
abstract = "Molecular switches, that are capable of transmitting information in a quick fashion, have an
important role in information technologies and have become key components of advanced materials.
Namely, molecular switches present small molecules or supramolecular species that can be reversibly shifted between two (or more) stable states possessing different physical features. In this way,
they enable complex systems to respond to changes in their environment including changes in light
intensity, temperature or voltage. In the present work, five pyridine-containing azo dyes were synthesized with a view to the development of novel molecular switches. The structural features of the investigated dyes were characterized by elemental analysis, FT-IR, 1H and 13C NMR spectroscopy,
while their UV/Vis absorption spectra were recorded in twenty solvents of different polarities. To
estimate the ability of the investigated dyes to interact with their environment, the effects of solvent
dipolarity/polarizability and solvent–solute hydrogen-bonding interactions on the shifts of the absorption maxima were rationalized by means of the linear solvation energy relationship concepts
proposed by Kamlet–Taft and Catalán. Based on the analysis of the structural effects on the sensitivity
of the investigated dyes to changes in the polarity of their environment, the possible applications of
these photoactive materials were further discussed., Molekulski prekidači sposobni da brzo prenose informacije imaju važnu ulogu u informacionim
tehnologijama, a postali su i ključne komponente naprednih materijala. Naime, molekulski prekidači
predstavljaju male molekule ili supramolekulske vrste koji se mogu reverzibilno pomerati između dva
(ili više) stabilnih stanja različitih fizičkih svojstava. Na ovaj način oni omogućavaju da kompleksni
sistemi reaguju na promene u svom okruženju koje, između ostalog, obuhvataju promene u intenzitetu
svetlosti, temperature ili napona. U cilju razvoja novih molekulskih prekidača, pet azo boja koje
sadrže piridinsko jezgro je sintetisano u ovom radu i potpuno strukturno okarakterisano primenom
elementarne analize, FT-IR, 1H i 13C NMR spektroskopskih metoda. Njihovi UV/Vis apsorpcioni
spektri su određeni u dvadeset rastvarača različite polarnosti. Da bi se procenila sposobnost
proučavanih boja da uspostavljaju interakcije sa svojim okruženjem, uticaj
dipolarnosti/polarizabilnosti rastvarača i vodoničnog vezivanja između molekula rastvarača i
rastvorene supstance proučavani su metodama linearne korelacije energije solvatacije prema
Kamlet–Taftu i Katalanu. Na osnovu analize uticaja molekulske strukture na osetljivost proučavanih
boja na promene u polarnosti okruženja dalje su diskutovane moguće primene ovih fotoaktivnih
materijala.",
publisher = "Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku",
journal = "Zbornik radova = Proceedings / 32. međunarodni kongres o procesnoj industriji, PROCESING '19, Beograd, 30. i 31. maj 2019",
title = "SOLVATOCHROMIC INVESTIGATION OF PYRIDINE-CONTAINING AZO DYES AS BUILDING BLOCKS FOR MOLECULAR SWITCHES, PROUČAVANJE SOLVATOHROMNIH SVOJSTAVA PIRIDINSKIH AZO BOJA KAO GRADIVNIH JEDINICA ZA MOLEKULSKE PREKIDAČE",
pages = "57-53",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7463"
}

Valentić, N., Lazić, A., Gak, K.,& Trišović, N.. (2019). SOLVATOCHROMIC INVESTIGATION OF PYRIDINE-CONTAINING AZO DYES AS BUILDING BLOCKS FOR MOLECULAR SWITCHES. in Zbornik radova = Proceedings / 32. međunarodni kongres o procesnoj industriji, PROCESING '19, Beograd, 30. i 31. maj 2019
Beograd : Savez mašinskih i elektrotehničkih inženjera i tehničara Srbije (SMEITS), Društvo za procesnu tehniku., 53-57.
https://hdl.handle.net/21.15107/rcub_technorep_7463

Valentić N, Lazić A, Gak K, Trišović N. SOLVATOCHROMIC INVESTIGATION OF PYRIDINE-CONTAINING AZO DYES AS BUILDING BLOCKS FOR MOLECULAR SWITCHES. in Zbornik radova = Proceedings / 32. međunarodni kongres o procesnoj industriji, PROCESING '19, Beograd, 30. i 31. maj 2019. 2019;:53-57.
https://hdl.handle.net/21.15107/rcub_technorep_7463 .

Valentić, Nataša, Lazić, Anita, Gak, Kristina, Trišović, Nemanja, "SOLVATOCHROMIC INVESTIGATION OF PYRIDINE-CONTAINING AZO DYES AS BUILDING BLOCKS FOR MOLECULAR SWITCHES" in Zbornik radova = Proceedings / 32. međunarodni kongres o procesnoj industriji, PROCESING '19, Beograd, 30. i 31. maj 2019 (2019):53-57,
https://hdl.handle.net/21.15107/rcub_technorep_7463 .

TY  - CONF
AU  - Đorđević, Ivana
AU  - Janjić, Goran
AU  - Lazić, Anita
AU  - Gak, Kristina
AU  - Valentić, Nataša
AU  - Trišović, Nemanja
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6705
AB  - Nekovalentne interakcije imaju značajnu ulogu u formiranju supramolekulskog
kristalnog pakovanja molekula. Interakcije koje uključuju atome halogena obezbeđuju
slabo, ali visoko usmerenu kontrolu pakovanja molekula u čvrstom stanju. Uvođenje
F-atoma može dovesti do značajnih promena u 2D ili 3D strukturama [1], povećanja
stabilnosti biomolekula [2] ili poboljšanja dizajna lekova [3]. Da bi se ispitao efekat
supstitucije H-atoma F-atomom, sintetisana su i strukturno okarakterisana dva derivata
hidantoina: C15H16N2O3 (1) i C15H15N2O3F (2) (slika).
Analiza kristalnih pakovanja 1 i 2 pokazala je da su
NH…O i CH…O vodonične veze najbrojnije. U strukturi
2 se zbog fluorovanja povećava broj interakcija
cikloheksilnog (Ch) i fenil-grupe (Ph) prstena (CH…π
interakcije), kao i između dva Ph prstena (π-π
interakcije). Kvantno-hemijski proračuni na model
sistemima koji predstavljaju dimere derivata hidantoina
i izolovanih cikličnih jedinjenja, pokazali su da
fluorovanje utiče na stvaranje jačih CH…π i π-π
interakcija. Atom F u 2 učestvuje u formiranju tri
CH…F i jedne F…F interakcije, što je u saglasnosti sa
rezultatima Kembridžke baze podataka, koji su pokazali
da su najbrojnije CH…F i F…F interakcije, a njihova
jačina dostiže vrednost 2 kcal∙mol–1.
Kristalogafski podaci: 1, P–1, a = 6,3079(13),
b = 10,573(2), c = 11,415(2) Å, α = 67,21(3), β = 78,84(3),
γ = 76,16(3)°, R1 = 6,06%; 2, P–1, a = 5,9981(12), b =
11,148(2), c = 12,073(2) Å, α = 108,98(3), β = 101,57(3),
γ = 105,27(3)°, R1 = 4,82%.
AB  - Non-covalent interactions have a significant role in supramolecular crystal packings
of the molecules. Halogen interactions provide weak but highly directed control of the
packing of molecules in the solid state. Introduction of F atom can leads to significant
differences in 2D or 3D structures [1], higher structural stability of biomolecules [2] or
improve drug design [3]. In order to examine the substitution effect of H atom with F
atom, two hydantoin derivatives were synthesized and structurally characterized:
C15H16N2O3 (1) i C15H15N2O3F (2) (Figure).
Crystallographic analysis of 1 and 2 showed that
NH…O and CH…O hydrogen bonds are the most numerous
in their crystal packings. Due to fluoridation in 2, the number of interactions among cyclohexyl (Ch) and phenyl ring
(Ph) rings (CH…π interactions), as well as among two Ph
rings (π-π interactions) is increased. Quantum-chemical
calculations on the model systems presented by dimmers
of hydantoin derivatives and isolated cyclic compounds,
verified that fluoridation caused the formation of stronger
CH…π and π-π interactions. The F atom in 2 is involved in
three CH…F and one F…F interactions, which is in agreement with the results from the Cambridge Structural Database, which have shown that CH…F and F…F interactions
are the most numerous, and their strength reaches the value
of 2 kcal∙mol–1.
Crystallographic data: 1, P–1, a = 6.3079(13),
b = 10.573(2), c = 11.415(2) Å, α = 67.21(3), β = 78.84(3),
γ = 76.16(3)°, R1 = 6.06%; 2, P–1, a = 5.9981(12),
b = 11.148(2), c = 12.073(2) Å, α = 108.98(3), β = 101.57(3), γ = 105.27(3)°, R1 = 4.82%.
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVI konferencija Srpskog kristalografskog društva, Srebrno jezero, 27–28. jun 2019
T1  - ULOGA NEKOVALENTNIH INTERAKCIJA FLUORA U PAKOVANJU MOTIVA: ANALIZA KRISTALOGRAFSKIH PODATAKA I KVANTNO-HEMIJSKI PRORAČUNI
T1  - THE ROLE OF NON-COVALENT FLUORINE INTERACTIONS IN PACKING MOTIFS: CRYSTALLOGRAPHIC DATA ANALYSIS AND QUANTUM CHEMICAL CALCULATIONS
EP  - 39
SP  - 38
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6705
ER  - 

@conference{
author = "Đorđević, Ivana and Janjić, Goran and Lazić, Anita and Gak, Kristina and Valentić, Nataša and Trišović, Nemanja and Radovanović, Lidija and Rogan, Jelena",
year = "2019",
abstract = "Nekovalentne interakcije imaju značajnu ulogu u formiranju supramolekulskog
kristalnog pakovanja molekula. Interakcije koje uključuju atome halogena obezbeđuju
slabo, ali visoko usmerenu kontrolu pakovanja molekula u čvrstom stanju. Uvođenje
F-atoma može dovesti do značajnih promena u 2D ili 3D strukturama [1], povećanja
stabilnosti biomolekula [2] ili poboljšanja dizajna lekova [3]. Da bi se ispitao efekat
supstitucije H-atoma F-atomom, sintetisana su i strukturno okarakterisana dva derivata
hidantoina: C15H16N2O3 (1) i C15H15N2O3F (2) (slika).
Analiza kristalnih pakovanja 1 i 2 pokazala je da su
NH…O i CH…O vodonične veze najbrojnije. U strukturi
2 se zbog fluorovanja povećava broj interakcija
cikloheksilnog (Ch) i fenil-grupe (Ph) prstena (CH…π
interakcije), kao i između dva Ph prstena (π-π
interakcije). Kvantno-hemijski proračuni na model
sistemima koji predstavljaju dimere derivata hidantoina
i izolovanih cikličnih jedinjenja, pokazali su da
fluorovanje utiče na stvaranje jačih CH…π i π-π
interakcija. Atom F u 2 učestvuje u formiranju tri
CH…F i jedne F…F interakcije, što je u saglasnosti sa
rezultatima Kembridžke baze podataka, koji su pokazali
da su najbrojnije CH…F i F…F interakcije, a njihova
jačina dostiže vrednost 2 kcal∙mol–1.
Kristalogafski podaci: 1, P–1, a = 6,3079(13),
b = 10,573(2), c = 11,415(2) Å, α = 67,21(3), β = 78,84(3),
γ = 76,16(3)°, R1 = 6,06%; 2, P–1, a = 5,9981(12), b =
11,148(2), c = 12,073(2) Å, α = 108,98(3), β = 101,57(3),
γ = 105,27(3)°, R1 = 4,82%., Non-covalent interactions have a significant role in supramolecular crystal packings
of the molecules. Halogen interactions provide weak but highly directed control of the
packing of molecules in the solid state. Introduction of F atom can leads to significant
differences in 2D or 3D structures [1], higher structural stability of biomolecules [2] or
improve drug design [3]. In order to examine the substitution effect of H atom with F
atom, two hydantoin derivatives were synthesized and structurally characterized:
C15H16N2O3 (1) i C15H15N2O3F (2) (Figure).
Crystallographic analysis of 1 and 2 showed that
NH…O and CH…O hydrogen bonds are the most numerous
in their crystal packings. Due to fluoridation in 2, the number of interactions among cyclohexyl (Ch) and phenyl ring
(Ph) rings (CH…π interactions), as well as among two Ph
rings (π-π interactions) is increased. Quantum-chemical
calculations on the model systems presented by dimmers
of hydantoin derivatives and isolated cyclic compounds,
verified that fluoridation caused the formation of stronger
CH…π and π-π interactions. The F atom in 2 is involved in
three CH…F and one F…F interactions, which is in agreement with the results from the Cambridge Structural Database, which have shown that CH…F and F…F interactions
are the most numerous, and their strength reaches the value
of 2 kcal∙mol–1.
Crystallographic data: 1, P–1, a = 6.3079(13),
b = 10.573(2), c = 11.415(2) Å, α = 67.21(3), β = 78.84(3),
γ = 76.16(3)°, R1 = 6.06%; 2, P–1, a = 5.9981(12),
b = 11.148(2), c = 12.073(2) Å, α = 108.98(3), β = 101.57(3), γ = 105.27(3)°, R1 = 4.82%.",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVI konferencija Srpskog kristalografskog društva, Srebrno jezero, 27–28. jun 2019",
title = "ULOGA NEKOVALENTNIH INTERAKCIJA FLUORA U PAKOVANJU MOTIVA: ANALIZA KRISTALOGRAFSKIH PODATAKA I KVANTNO-HEMIJSKI PRORAČUNI, THE ROLE OF NON-COVALENT FLUORINE INTERACTIONS IN PACKING MOTIFS: CRYSTALLOGRAPHIC DATA ANALYSIS AND QUANTUM CHEMICAL CALCULATIONS",
pages = "39-38",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6705"
}

Đorđević, I., Janjić, G., Lazić, A., Gak, K., Valentić, N., Trišović, N., Radovanović, L.,& Rogan, J.. (2019). ULOGA NEKOVALENTNIH INTERAKCIJA FLUORA U PAKOVANJU MOTIVA: ANALIZA KRISTALOGRAFSKIH PODATAKA I KVANTNO-HEMIJSKI PRORAČUNI. in Izvodi radova / XXVI konferencija Srpskog kristalografskog društva, Srebrno jezero, 27–28. jun 2019
Beograd : Srpsko kristalografsko društvo., 38-39.
https://hdl.handle.net/21.15107/rcub_technorep_6705

Đorđević I, Janjić G, Lazić A, Gak K, Valentić N, Trišović N, Radovanović L, Rogan J. ULOGA NEKOVALENTNIH INTERAKCIJA FLUORA U PAKOVANJU MOTIVA: ANALIZA KRISTALOGRAFSKIH PODATAKA I KVANTNO-HEMIJSKI PRORAČUNI. in Izvodi radova / XXVI konferencija Srpskog kristalografskog društva, Srebrno jezero, 27–28. jun 2019. 2019;:38-39.
https://hdl.handle.net/21.15107/rcub_technorep_6705 .

Đorđević, Ivana, Janjić, Goran, Lazić, Anita, Gak, Kristina, Valentić, Nataša, Trišović, Nemanja, Radovanović, Lidija, Rogan, Jelena, "ULOGA NEKOVALENTNIH INTERAKCIJA FLUORA U PAKOVANJU MOTIVA: ANALIZA KRISTALOGRAFSKIH PODATAKA I KVANTNO-HEMIJSKI PRORAČUNI" in Izvodi radova / XXVI konferencija Srpskog kristalografskog društva, Srebrno jezero, 27–28. jun 2019 (2019):38-39,
https://hdl.handle.net/21.15107/rcub_technorep_6705 .

TY  - CONF
AU  - Lazić, Anita
AU  - Gak, Kristina
AU  - Valentić, Nataša
AU  - Rogan, Jelena
AU  - Radovanović, Lidija
AU  - Đukić, Maja
AU  - Matović, Zoran
AU  - Trišović, Nemanja
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7405
AB  - U okviru proučavanja uticaja strukture na farmakološku aktivnost derivata hidantoina,
5-(3-metilfenil)-5-metilhidantoin (1) i 5-(4-metoksifenil)-5-metilhidantoin (2) su sintetisani i
potpuno strukturno okarakterisani određivanjem temperature topljenje, FTIR, 1H i 13C NMR
spektroskopskim metodama. Određene su njihove kristalne strukture i izvršena je analiza
kristalnog pakovanja sa aspekta međumolekulskih interakcija i strukturnih motiva. U
kristalnom pakovanju oba jedinjenja uspostavljaju se jake intermolekulske N-H···O vodonične
veze između njihovih R i S izomera. Vezivanje proučavanih jedinjenja za DNK i serum humanog
albumina (HSA) proučavano je merenjem gašenja fluerescencije triptofana. Pokazano je da 2
ima viši afinitet vezivanja i za DNK i HSA od 1. Predstavljeno istraživanje pruža smernice za
dizajniranje novih derivata hidantoina sa poboljšanim farmakološkim svojstvima.
AB  - Within the framework of the investigation of the structure–activity relationship of
hydantoin derivatives, 5-(3-methylphenyl)-5-methylhydantoin (1) and 5-(4-methoxyphe-
nyl)-5-methylhydantoin (2) were synthesized and structurally characterized by determi-
nation of their melting points, FTIR, 1H and 13C spectroscopic techniques. Their crystal
structures were determined and the analysis of the crystal packings in terms of the
contributing intermolecular interactions and structural motifs was performed. In the crystal
packing of both compounds, strong intermolecular N-H···O hydrogen bonds were observed
between their R and S isomers. Binding of the investigated compounds to DNA and to
human serum albumin (HSA) was studied by measuring quenching of the fluorescence of
tryptophan. It was shown that 2 has a higher binding affinity for both DNA and HSA than 1.
The presented investigation provide guidance for design of novel hydantoin derivatives with
improved pharmacological properties.
PB  - Beograd : Srpsko hemijsko društvo = Serbian Chemical Society
C3  - Kratki izvodi radova = Book of Abstracts / 56. savetovanje Srpskog hemijskog društva , Niš 7. i 8. juni 2019. = 56th meeting of the Serbian chemical society, Niš, Serbia, June 7-8, 2019
T1  - Proučavanje kristalne strukture i interakcija 5-(3- i 4-supstituisanih)-5-metilhidantoina sa albuminom humanog seruma i DNK
T1  - Study of the crystal structure and interactions of 5-(3- and 4-substituted)-5-methylhydantoins with human serum albumin and DNA
SP  - 92
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7405
ER  - 

@conference{
author = "Lazić, Anita and Gak, Kristina and Valentić, Nataša and Rogan, Jelena and Radovanović, Lidija and Đukić, Maja and Matović, Zoran and Trišović, Nemanja",
year = "2019",
abstract = "U okviru proučavanja uticaja strukture na farmakološku aktivnost derivata hidantoina,
5-(3-metilfenil)-5-metilhidantoin (1) i 5-(4-metoksifenil)-5-metilhidantoin (2) su sintetisani i
potpuno strukturno okarakterisani određivanjem temperature topljenje, FTIR, 1H i 13C NMR
spektroskopskim metodama. Određene su njihove kristalne strukture i izvršena je analiza
kristalnog pakovanja sa aspekta međumolekulskih interakcija i strukturnih motiva. U
kristalnom pakovanju oba jedinjenja uspostavljaju se jake intermolekulske N-H···O vodonične
veze između njihovih R i S izomera. Vezivanje proučavanih jedinjenja za DNK i serum humanog
albumina (HSA) proučavano je merenjem gašenja fluerescencije triptofana. Pokazano je da 2
ima viši afinitet vezivanja i za DNK i HSA od 1. Predstavljeno istraživanje pruža smernice za
dizajniranje novih derivata hidantoina sa poboljšanim farmakološkim svojstvima., Within the framework of the investigation of the structure–activity relationship of
hydantoin derivatives, 5-(3-methylphenyl)-5-methylhydantoin (1) and 5-(4-methoxyphe-
nyl)-5-methylhydantoin (2) were synthesized and structurally characterized by determi-
nation of their melting points, FTIR, 1H and 13C spectroscopic techniques. Their crystal
structures were determined and the analysis of the crystal packings in terms of the
contributing intermolecular interactions and structural motifs was performed. In the crystal
packing of both compounds, strong intermolecular N-H···O hydrogen bonds were observed
between their R and S isomers. Binding of the investigated compounds to DNA and to
human serum albumin (HSA) was studied by measuring quenching of the fluorescence of
tryptophan. It was shown that 2 has a higher binding affinity for both DNA and HSA than 1.
The presented investigation provide guidance for design of novel hydantoin derivatives with
improved pharmacological properties.",
publisher = "Beograd : Srpsko hemijsko društvo = Serbian Chemical Society",
journal = "Kratki izvodi radova = Book of Abstracts / 56. savetovanje Srpskog hemijskog društva , Niš 7. i 8. juni 2019. = 56th meeting of the Serbian chemical society, Niš, Serbia, June 7-8, 2019",
title = "Proučavanje kristalne strukture i interakcija 5-(3- i 4-supstituisanih)-5-metilhidantoina sa albuminom humanog seruma i DNK, Study of the crystal structure and interactions of 5-(3- and 4-substituted)-5-methylhydantoins with human serum albumin and DNA",
pages = "92",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7405"
}

Lazić, A., Gak, K., Valentić, N., Rogan, J., Radovanović, L., Đukić, M., Matović, Z.,& Trišović, N.. (2019). Proučavanje kristalne strukture i interakcija 5-(3- i 4-supstituisanih)-5-metilhidantoina sa albuminom humanog seruma i DNK. in Kratki izvodi radova = Book of Abstracts / 56. savetovanje Srpskog hemijskog društva , Niš 7. i 8. juni 2019. = 56th meeting of the Serbian chemical society, Niš, Serbia, June 7-8, 2019
Beograd : Srpsko hemijsko društvo = Serbian Chemical Society., 92.
https://hdl.handle.net/21.15107/rcub_technorep_7405

Lazić A, Gak K, Valentić N, Rogan J, Radovanović L, Đukić M, Matović Z, Trišović N. Proučavanje kristalne strukture i interakcija 5-(3- i 4-supstituisanih)-5-metilhidantoina sa albuminom humanog seruma i DNK. in Kratki izvodi radova = Book of Abstracts / 56. savetovanje Srpskog hemijskog društva , Niš 7. i 8. juni 2019. = 56th meeting of the Serbian chemical society, Niš, Serbia, June 7-8, 2019. 2019;:92.
https://hdl.handle.net/21.15107/rcub_technorep_7405 .

Lazić, Anita, Gak, Kristina, Valentić, Nataša, Rogan, Jelena, Radovanović, Lidija, Đukić, Maja, Matović, Zoran, Trišović, Nemanja, "Proučavanje kristalne strukture i interakcija 5-(3- i 4-supstituisanih)-5-metilhidantoina sa albuminom humanog seruma i DNK" in Kratki izvodi radova = Book of Abstracts / 56. savetovanje Srpskog hemijskog društva , Niš 7. i 8. juni 2019. = 56th meeting of the Serbian chemical society, Niš, Serbia, June 7-8, 2019 (2019):92,
https://hdl.handle.net/21.15107/rcub_technorep_7405 .

TY  - CONF
AU  - Lazić, Anita M.
AU  - Gak, Kristina G.
AU  - Radovanović, Lidija D.
AU  - Đorđević, Ivana S.
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7406
AB  - A series of spirohydantoins derived from α-tetralone (Figure 1) was synthesized and the
compounds were characterized using the melting point measurements, FTIR, 1H and 13C
NMR spectroscopic methods. The molecular conformation, crystal packing properties
and intermolecular interactions of 1-(4-methoxybenzyl)-3’,4’-dihydro-2Hspiro[
imidazolidine-4,1’-naphtalene]-2,5-dione were analyzed by single crystal X-ray
diffraction and quantum chemical calculations. The crystal packing of this compound
(monoclinic, P21/c, a = 12.682(3), b = 6.4568(13), c = 20.826(4) Å, β = 98.61(3) °, R =
4.3%) contains centrosymmetric dimmers linked by N–H···O hydrogen bonds, which
are further connected via C–H···O, C–H···π and parallel interactions of the phenyl rings
at a large offset (PILO) to form infinite pseudo-layers. As a result, the pseudo-layers are
associated into highly ordered three-dimensional framework along the b-axis. By
combination of the crystal packing analysis and quantum chemical calculations, it was
concluded that the structural motif formed by N–H···O hydrogen bonds between
hydantoin rings is the most stable in the crystal structure. It was shown that the
introduction of an electron-donating substituent into the benzyl moiety leads to
strengthening of N–H···O hydrogen bonds, while an electron-accepting substituent has
the opposite effect. The introduction of substituents enhances the stacking, C–H···π and
PILO interactions, so it is expected that PILO interactions are the most represented in
the crystal structures, as shown by statistical analysis of crystal structures of benzene
molecules from Cambridge Structural Database.[1]
Figure 1. The chemical structure of the investigated compounds.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of abstracts / Seventh Conference of the Young Chemists of Serbia, Belgrade, 2nd November 2019
T1  - А crystallographic and theoretical study of intermolecular interactions of newly synthesized spirohydantoins
SP  - 90
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7406
ER  - 

@conference{
author = "Lazić, Anita M. and Gak, Kristina G. and Radovanović, Lidija D. and Đorđević, Ivana S.",
year = "2019",
abstract = "A series of spirohydantoins derived from α-tetralone (Figure 1) was synthesized and the
compounds were characterized using the melting point measurements, FTIR, 1H and 13C
NMR spectroscopic methods. The molecular conformation, crystal packing properties
and intermolecular interactions of 1-(4-methoxybenzyl)-3’,4’-dihydro-2Hspiro[
imidazolidine-4,1’-naphtalene]-2,5-dione were analyzed by single crystal X-ray
diffraction and quantum chemical calculations. The crystal packing of this compound
(monoclinic, P21/c, a = 12.682(3), b = 6.4568(13), c = 20.826(4) Å, β = 98.61(3) °, R =
4.3%) contains centrosymmetric dimmers linked by N–H···O hydrogen bonds, which
are further connected via C–H···O, C–H···π and parallel interactions of the phenyl rings
at a large offset (PILO) to form infinite pseudo-layers. As a result, the pseudo-layers are
associated into highly ordered three-dimensional framework along the b-axis. By
combination of the crystal packing analysis and quantum chemical calculations, it was
concluded that the structural motif formed by N–H···O hydrogen bonds between
hydantoin rings is the most stable in the crystal structure. It was shown that the
introduction of an electron-donating substituent into the benzyl moiety leads to
strengthening of N–H···O hydrogen bonds, while an electron-accepting substituent has
the opposite effect. The introduction of substituents enhances the stacking, C–H···π and
PILO interactions, so it is expected that PILO interactions are the most represented in
the crystal structures, as shown by statistical analysis of crystal structures of benzene
molecules from Cambridge Structural Database.[1]
Figure 1. The chemical structure of the investigated compounds.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of abstracts / Seventh Conference of the Young Chemists of Serbia, Belgrade, 2nd November 2019",
title = "А crystallographic and theoretical study of intermolecular interactions of newly synthesized spirohydantoins",
pages = "90",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7406"
}

Lazić, A. M., Gak, K. G., Radovanović, L. D.,& Đorđević, I. S.. (2019). А crystallographic and theoretical study of intermolecular interactions of newly synthesized spirohydantoins. in Book of abstracts / Seventh Conference of the Young Chemists of Serbia, Belgrade, 2nd November 2019
Belgrade : Serbian Chemical Society., 90.
https://hdl.handle.net/21.15107/rcub_technorep_7406

Lazić AM, Gak KG, Radovanović LD, Đorđević IS. А crystallographic and theoretical study of intermolecular interactions of newly synthesized spirohydantoins. in Book of abstracts / Seventh Conference of the Young Chemists of Serbia, Belgrade, 2nd November 2019. 2019;:90.
https://hdl.handle.net/21.15107/rcub_technorep_7406 .

Lazić, Anita M., Gak, Kristina G., Radovanović, Lidija D., Đorđević, Ivana S., "А crystallographic and theoretical study of intermolecular interactions of newly synthesized spirohydantoins" in Book of abstracts / Seventh Conference of the Young Chemists of Serbia, Belgrade, 2nd November 2019 (2019):90,
https://hdl.handle.net/21.15107/rcub_technorep_7406 .