Popović, Dragan M.

Link to this page

Authority KeyName Variants
orcid::0000-0001-6776-7271
  • Popović, Dragan M. (3)
  • Popović, Dragan (2)

Author's Bibliography

Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone

Lazić, Anita M.; Đorđević, Ivana S.; Radovanović, Lidija D.; Popović, Dragan M.; Rogan, Jelena R.; Trišović, Nemanja P.; Janjić, Goran V.

(COST Action CA21101 "COSY", 2023)

TY  - CONF
AU  - Lazić, Anita M.
AU  - Đorđević, Ivana S.
AU  - Radovanović, Lidija D.
AU  - Popović, Dragan M.
AU  - Rogan, Jelena R.
AU  - Trišović, Nemanja P.
AU  - Janjić, Goran V.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6765
AB  - The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7-
benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo
and heterochiral dimeric motifs associated with the presence of different intermolecular
interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a
bigger number of the contacts in the environment of the tetralin unit results from its larger
contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall
stabilization. In addition, the investigated compound is identified as a potential inhibitor of
kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later
enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy
benzyl units revealed that interactions with nonpolar groups are the most prevalent and even
more numerous than interactions with other amino acid residues (polar, positive and negative).
PB  - COST Action CA21101 "COSY"
C3  - Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023
T1  - Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone
SP  - 47
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6765
ER  - 
@conference{
author = "Lazić, Anita M. and Đorđević, Ivana S. and Radovanović, Lidija D. and Popović, Dragan M. and Rogan, Jelena R. and Trišović, Nemanja P. and Janjić, Goran V.",
year = "2023",
abstract = "The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7-
benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo
and heterochiral dimeric motifs associated with the presence of different intermolecular
interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a
bigger number of the contacts in the environment of the tetralin unit results from its larger
contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall
stabilization. In addition, the investigated compound is identified as a potential inhibitor of
kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later
enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy
benzyl units revealed that interactions with nonpolar groups are the most prevalent and even
more numerous than interactions with other amino acid residues (polar, positive and negative).",
publisher = "COST Action CA21101 "COSY"",
journal = "Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023",
title = "Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone",
pages = "47",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6765"
}
Lazić, A. M., Đorđević, I. S., Radovanović, L. D., Popović, D. M., Rogan, J. R., Trišović, N. P.,& Janjić, G. V.. (2023). Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone. in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023
COST Action CA21101 "COSY"., 47.
https://hdl.handle.net/21.15107/rcub_technorep_6765
Lazić AM, Đorđević IS, Radovanović LD, Popović DM, Rogan JR, Trišović NP, Janjić GV. Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone. in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023. 2023;:47.
https://hdl.handle.net/21.15107/rcub_technorep_6765 .
Lazić, Anita M., Đorđević, Ivana S., Radovanović, Lidija D., Popović, Dragan M., Rogan, Jelena R., Trišović, Nemanja P., Janjić, Goran V., "Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone" in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023 (2023):47,
https://hdl.handle.net/21.15107/rcub_technorep_6765 .

Uloga intermolekulskih interakcija u supramolekulskoj organizaciji i biološkom prepoznavanju derivata spirohidantoina

Lazić, Anita M.; Đorđević, Ivana S.; Radovanović, Lidija D.; Popović, Dragan M.; Rogan, Jelena R.; Janjić, Goran V.; Trišović, Nemanja P.

(Beograd : Srpsko hemijsko društvo, 2021)

TY  - CONF
AU  - Lazić, Anita M.
AU  - Đorđević, Ivana S.
AU  - Radovanović, Lidija D.
AU  - Popović, Dragan M.
AU  - Rogan, Jelena R.
AU  - Janjić, Goran V.
AU  - Trišović, Nemanja P.
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6768
AB  - Sintetisan je racemski derivat spirohidantoina, koji poseduje tetralinsku i 4-
metoksibenzil-grupu, a zatim je određena njegova kristalna struktura. Hijerarhijski razvoj
kristalnog pakovanja diskutovan je sa aspekta kooperativnosti homo- i heterohiralnih
dimernih motiva koji odražavaju različite intermolekulske interakcije. Specifična
strukturna karakteristika proučavanog jedinjenja jesu naizmenično postavljeni dvostruki
slojevi. Veliki broj kontaktnih fragmenata u okruženju tetralinske grupe predstavlja
posledicu veće kontaktne površine. Sa druge strane, 4-metoksibenzil-grupa obezbeđuje
veći doprinos ukupnoj stabilizaciji. Što se tiče farmakološkog potencijala proučavanog
jedinjenja, izvršena je simulacija vezivanja molekula za dopaminski receptor D3 i enzim
IRAK 4 (eng. Interleukin-1 Receptor-Associated Kinase 4). Ukupan broj aminokiselinskih
ostataka koji stupaju u interakciju sa 4-metoksibenzil-grupom je nešto veći od broja
aminokiselinskih ostataka u okruženju tetralinske grupe. Usled veće fleksibilnosti,
4-metoksibenzil-grupa se lakše adaptira za uspostavljanje interakcija sa biološkim
ciljevima.
AB  - Sintetisan je racemski derivat spirohidantoina, koji poseduje tetralinsku i 4-
metoksibenzil-grupu, a zatim je određena njegova kristalna struktura. Hijerarhijski razvoj
kristalnog pakovanja diskutovan je sa aspekta kooperativnosti homo- i heterohiralnih
dimernih motiva koji odražavaju različite intermolekulske interakcije. Specifična
strukturna karakteristika proučavanog jedinjenja jesu naizmenično postavljeni dvostruki
slojevi. Veliki broj kontaktnih fragmenata u okruženju tetralinske grupe predstavlja
posledicu veće kontaktne površine. Sa druge strane, 4-metoksibenzil-grupa obezbeđuje
veći doprinos ukupnoj stabilizaciji. Što se tiče farmakološkog potencijala proučavanog
jedinjenja, izvršena je simulacija vezivanja molekula za dopaminski receptor D3 i enzim
IRAK 4 (eng. Interleukin-1 Receptor-Associated Kinase 4). Ukupan broj aminokiselinskih
ostataka koji stupaju u interakciju sa 4-metoksibenzil-grupom je nešto veći od broja
aminokiselinskih ostataka u okruženju tetralinske grupe. Usled veće fleksibilnosti,
4-metoksibenzil-grupa se lakše adaptira za uspostavljanje interakcija sa biološkim
ciljevima.
PB  - Beograd : Srpsko hemijsko društvo
C3  - Kratki izvodi radova ; Knjiga radova / 57. savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. juni 2021
T1  - Uloga intermolekulskih interakcija u supramolekulskoj organizaciji i biološkom prepoznavanju derivata spirohidantoina
T1  - Role of intermolecular interactions in the self-assembly and biorecognition of a spirohydantoin derivative
SP  - 93
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6768
ER  - 
@conference{
author = "Lazić, Anita M. and Đorđević, Ivana S. and Radovanović, Lidija D. and Popović, Dragan M. and Rogan, Jelena R. and Janjić, Goran V. and Trišović, Nemanja P.",
year = "2021",
abstract = "Sintetisan je racemski derivat spirohidantoina, koji poseduje tetralinsku i 4-
metoksibenzil-grupu, a zatim je određena njegova kristalna struktura. Hijerarhijski razvoj
kristalnog pakovanja diskutovan je sa aspekta kooperativnosti homo- i heterohiralnih
dimernih motiva koji odražavaju različite intermolekulske interakcije. Specifična
strukturna karakteristika proučavanog jedinjenja jesu naizmenično postavljeni dvostruki
slojevi. Veliki broj kontaktnih fragmenata u okruženju tetralinske grupe predstavlja
posledicu veće kontaktne površine. Sa druge strane, 4-metoksibenzil-grupa obezbeđuje
veći doprinos ukupnoj stabilizaciji. Što se tiče farmakološkog potencijala proučavanog
jedinjenja, izvršena je simulacija vezivanja molekula za dopaminski receptor D3 i enzim
IRAK 4 (eng. Interleukin-1 Receptor-Associated Kinase 4). Ukupan broj aminokiselinskih
ostataka koji stupaju u interakciju sa 4-metoksibenzil-grupom je nešto veći od broja
aminokiselinskih ostataka u okruženju tetralinske grupe. Usled veće fleksibilnosti,
4-metoksibenzil-grupa se lakše adaptira za uspostavljanje interakcija sa biološkim
ciljevima., Sintetisan je racemski derivat spirohidantoina, koji poseduje tetralinsku i 4-
metoksibenzil-grupu, a zatim je određena njegova kristalna struktura. Hijerarhijski razvoj
kristalnog pakovanja diskutovan je sa aspekta kooperativnosti homo- i heterohiralnih
dimernih motiva koji odražavaju različite intermolekulske interakcije. Specifična
strukturna karakteristika proučavanog jedinjenja jesu naizmenično postavljeni dvostruki
slojevi. Veliki broj kontaktnih fragmenata u okruženju tetralinske grupe predstavlja
posledicu veće kontaktne površine. Sa druge strane, 4-metoksibenzil-grupa obezbeđuje
veći doprinos ukupnoj stabilizaciji. Što se tiče farmakološkog potencijala proučavanog
jedinjenja, izvršena je simulacija vezivanja molekula za dopaminski receptor D3 i enzim
IRAK 4 (eng. Interleukin-1 Receptor-Associated Kinase 4). Ukupan broj aminokiselinskih
ostataka koji stupaju u interakciju sa 4-metoksibenzil-grupom je nešto veći od broja
aminokiselinskih ostataka u okruženju tetralinske grupe. Usled veće fleksibilnosti,
4-metoksibenzil-grupa se lakše adaptira za uspostavljanje interakcija sa biološkim
ciljevima.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "Kratki izvodi radova ; Knjiga radova / 57. savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. juni 2021",
title = "Uloga intermolekulskih interakcija u supramolekulskoj organizaciji i biološkom prepoznavanju derivata spirohidantoina, Role of intermolecular interactions in the self-assembly and biorecognition of a spirohydantoin derivative",
pages = "93",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6768"
}
Lazić, A. M., Đorđević, I. S., Radovanović, L. D., Popović, D. M., Rogan, J. R., Janjić, G. V.,& Trišović, N. P.. (2021). Uloga intermolekulskih interakcija u supramolekulskoj organizaciji i biološkom prepoznavanju derivata spirohidantoina. in Kratki izvodi radova ; Knjiga radova / 57. savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. juni 2021
Beograd : Srpsko hemijsko društvo., 93.
https://hdl.handle.net/21.15107/rcub_technorep_6768
Lazić AM, Đorđević IS, Radovanović LD, Popović DM, Rogan JR, Janjić GV, Trišović NP. Uloga intermolekulskih interakcija u supramolekulskoj organizaciji i biološkom prepoznavanju derivata spirohidantoina. in Kratki izvodi radova ; Knjiga radova / 57. savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. juni 2021. 2021;:93.
https://hdl.handle.net/21.15107/rcub_technorep_6768 .
Lazić, Anita M., Đorđević, Ivana S., Radovanović, Lidija D., Popović, Dragan M., Rogan, Jelena R., Janjić, Goran V., Trišović, Nemanja P., "Uloga intermolekulskih interakcija u supramolekulskoj organizaciji i biološkom prepoznavanju derivata spirohidantoina" in Kratki izvodi radova ; Knjiga radova / 57. savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. juni 2021 (2021):93,
https://hdl.handle.net/21.15107/rcub_technorep_6768 .

Self-Assembly and Biorecognition of a Spirohydantoin Derived from alpha-Tetralone: Interplay between Chirality and Intermolecular Interactions

Lazić, Anita M.; Đorđević, Ivana S.; Radovanović, Lidija D.; Popović, Dragan M.; Rogan, Jelena R.; Janjić, Goran V.; Trišović, Nemanja P.

(Wiley-VCH Verlag, 2020)

TY  - JOUR
AU  - Lazić, Anita M.
AU  - Đorđević, Ivana S.
AU  - Radovanović, Lidija D.
AU  - Popović, Dragan M.
AU  - Rogan, Jelena R.
AU  - Janjić, Goran V.
AU  - Trišović, Nemanja P.
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4504
AB  - A racemic spirohydantoin derivative with two aromatic substituents, a tetralin and a 4-methoxybenzyl unit, was synthesized and its crystal structure was determined. To define the relationship between molecular stereochemistry and spatial association modes, development of the crystal packing was analyzed through cooperativity of intermolecular interactions. Homo and heterochiral dimeric motifs were stabilized by intermolecular N-H...O, C-H...O, C-H...pi interactions and parallel interactions at large offsets (PILO), thus forming alternating double layers. The greatest contribution to the total stabilization came from a motif of opposite enantiomers linked by N-H...O bonds (interaction energy=-13.72 kcal/mol), followed by a homochiral motif where the 4-methoxybenzyl units allowed C-H...pi, C-H...O interactions and PILO (interaction energy=-11.56 kcal/mol). The number of the contact fragments in the environment of the tetralin unit was larger, but the 4-methoxybenzyl unit had greater contribution to the total stabilization. The statistical analysis of the data from the Cambridge Structural Database (CSD) showed that this is a general trend. The compound is a potential inhibitor of kinase enzymes and antigen protein-coupled receptors. A correlation between the docking study and the results of the CSD analysis can be drawn. Due to a greater flexibility, the 4-methoxybenzyl unit is more adaptable for interactions with the biological targets than the tetralin unit.
PB  - Wiley-VCH Verlag
T2  - Chempluschem
T1  - Self-Assembly and Biorecognition of a Spirohydantoin Derived from alpha-Tetralone: Interplay between Chirality and Intermolecular Interactions
EP  - 1232
IS  - 6
SP  - 1220
VL  - 85
DO  - 10.1002/cplu.202000273
ER  - 
@article{
author = "Lazić, Anita M. and Đorđević, Ivana S. and Radovanović, Lidija D. and Popović, Dragan M. and Rogan, Jelena R. and Janjić, Goran V. and Trišović, Nemanja P.",
year = "2020",
abstract = "A racemic spirohydantoin derivative with two aromatic substituents, a tetralin and a 4-methoxybenzyl unit, was synthesized and its crystal structure was determined. To define the relationship between molecular stereochemistry and spatial association modes, development of the crystal packing was analyzed through cooperativity of intermolecular interactions. Homo and heterochiral dimeric motifs were stabilized by intermolecular N-H...O, C-H...O, C-H...pi interactions and parallel interactions at large offsets (PILO), thus forming alternating double layers. The greatest contribution to the total stabilization came from a motif of opposite enantiomers linked by N-H...O bonds (interaction energy=-13.72 kcal/mol), followed by a homochiral motif where the 4-methoxybenzyl units allowed C-H...pi, C-H...O interactions and PILO (interaction energy=-11.56 kcal/mol). The number of the contact fragments in the environment of the tetralin unit was larger, but the 4-methoxybenzyl unit had greater contribution to the total stabilization. The statistical analysis of the data from the Cambridge Structural Database (CSD) showed that this is a general trend. The compound is a potential inhibitor of kinase enzymes and antigen protein-coupled receptors. A correlation between the docking study and the results of the CSD analysis can be drawn. Due to a greater flexibility, the 4-methoxybenzyl unit is more adaptable for interactions with the biological targets than the tetralin unit.",
publisher = "Wiley-VCH Verlag",
journal = "Chempluschem",
title = "Self-Assembly and Biorecognition of a Spirohydantoin Derived from alpha-Tetralone: Interplay between Chirality and Intermolecular Interactions",
pages = "1232-1220",
number = "6",
volume = "85",
doi = "10.1002/cplu.202000273"
}
Lazić, A. M., Đorđević, I. S., Radovanović, L. D., Popović, D. M., Rogan, J. R., Janjić, G. V.,& Trišović, N. P.. (2020). Self-Assembly and Biorecognition of a Spirohydantoin Derived from alpha-Tetralone: Interplay between Chirality and Intermolecular Interactions. in Chempluschem
Wiley-VCH Verlag., 85(6), 1220-1232.
https://doi.org/10.1002/cplu.202000273
Lazić AM, Đorđević IS, Radovanović LD, Popović DM, Rogan JR, Janjić GV, Trišović NP. Self-Assembly and Biorecognition of a Spirohydantoin Derived from alpha-Tetralone: Interplay between Chirality and Intermolecular Interactions. in Chempluschem. 2020;85(6):1220-1232.
doi:10.1002/cplu.202000273 .
Lazić, Anita M., Đorđević, Ivana S., Radovanović, Lidija D., Popović, Dragan M., Rogan, Jelena R., Janjić, Goran V., Trišović, Nemanja P., "Self-Assembly and Biorecognition of a Spirohydantoin Derived from alpha-Tetralone: Interplay between Chirality and Intermolecular Interactions" in Chempluschem, 85, no. 6 (2020):1220-1232,
https://doi.org/10.1002/cplu.202000273 . .
1
3
1
4

New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures

Janjić, Goran; Jelić, Stefan; Trišović, Nemanja; Popović, Dragan; Đorđević, Ivana; Milčić, Miloš

(Amer Chemical Soc, Washington, 2020)

TY  - JOUR
AU  - Janjić, Goran
AU  - Jelić, Stefan
AU  - Trišović, Nemanja
AU  - Popović, Dragan
AU  - Đorđević, Ivana
AU  - Milčić, Miloš
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4527
AB  - Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth & Design
T1  - New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures
EP  - 2951
IS  - 5
SP  - 2943
VL  - 20
DO  - 10.1021/acs.cgd.9b01565
ER  - 
@article{
author = "Janjić, Goran and Jelić, Stefan and Trišović, Nemanja and Popović, Dragan and Đorđević, Ivana and Milčić, Miloš",
year = "2020",
abstract = "Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth & Design",
title = "New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures",
pages = "2951-2943",
number = "5",
volume = "20",
doi = "10.1021/acs.cgd.9b01565"
}
Janjić, G., Jelić, S., Trišović, N., Popović, D., Đorđević, I.,& Milčić, M.. (2020). New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth & Design
Amer Chemical Soc, Washington., 20(5), 2943-2951.
https://doi.org/10.1021/acs.cgd.9b01565
Janjić G, Jelić S, Trišović N, Popović D, Đorđević I, Milčić M. New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth & Design. 2020;20(5):2943-2951.
doi:10.1021/acs.cgd.9b01565 .
Janjić, Goran, Jelić, Stefan, Trišović, Nemanja, Popović, Dragan, Đorđević, Ivana, Milčić, Miloš, "New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures" in Crystal Growth & Design, 20, no. 5 (2020):2943-2951,
https://doi.org/10.1021/acs.cgd.9b01565 . .
29
9
25

Fluorination as a Driving Force in Crystal Structures

Trišović, Nemanja; Jelić, Stefan; Popović, Dragan; Đorđević, Ivana; Milčić, Miloš; Janjić, Goran

(Commission on Quantum Crystallography of IUCr, 2020)

TY  - CONF
AU  - Trišović, Nemanja
AU  - Jelić, Stefan
AU  - Popović, Dragan
AU  - Đorđević, Ivana
AU  - Milčić, Miloš
AU  - Janjić, Goran
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4408
AB  - The results of the crystallographic analysis in combination with quantum chemical calculations have shown that fluorination of organic compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of the groups in their neighbourhood1 . The establishment of F∙∙∙F interactions causes the electron density to shift towards the area of F∙∙∙F contact, thus creating a new region with a higher negative potential and the more pronounced accepting ability. This new region has a larger surface area and it is able to form simultaneous interactions with species from the crystal environment. This compensates the reduction of the accepting capacity of the groups in the neigbourhood of the interacting F atoms. Taking into account the formation of this new region, not only the abundance of F∙∙∙F interactions in the crystal structures (the second largest group of interactions), but also a large number of structures with F∙∙∙O interactions (third largest group of interactions) can be explained. Only the C–H∙∙∙F interactions are more numerous than F∙∙∙F interactions, indicating an increased affinity of fluorinated compounds for non-polar groups.
PB  - Commission on Quantum Crystallography of IUCr
C3  - Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020
T1  - Fluorination as a Driving Force in Crystal Structures
SP  - 35
UR  - https://hdl.handle.net/21.15107/rcub_technorep_4408
ER  - 
@conference{
author = "Trišović, Nemanja and Jelić, Stefan and Popović, Dragan and Đorđević, Ivana and Milčić, Miloš and Janjić, Goran",
year = "2020",
abstract = "The results of the crystallographic analysis in combination with quantum chemical calculations have shown that fluorination of organic compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of the groups in their neighbourhood1 . The establishment of F∙∙∙F interactions causes the electron density to shift towards the area of F∙∙∙F contact, thus creating a new region with a higher negative potential and the more pronounced accepting ability. This new region has a larger surface area and it is able to form simultaneous interactions with species from the crystal environment. This compensates the reduction of the accepting capacity of the groups in the neigbourhood of the interacting F atoms. Taking into account the formation of this new region, not only the abundance of F∙∙∙F interactions in the crystal structures (the second largest group of interactions), but also a large number of structures with F∙∙∙O interactions (third largest group of interactions) can be explained. Only the C–H∙∙∙F interactions are more numerous than F∙∙∙F interactions, indicating an increased affinity of fluorinated compounds for non-polar groups.",
publisher = "Commission on Quantum Crystallography of IUCr",
journal = "Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020",
title = "Fluorination as a Driving Force in Crystal Structures",
pages = "35",
url = "https://hdl.handle.net/21.15107/rcub_technorep_4408"
}
Trišović, N., Jelić, S., Popović, D., Đorđević, I., Milčić, M.,& Janjić, G.. (2020). Fluorination as a Driving Force in Crystal Structures. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020
Commission on Quantum Crystallography of IUCr., 35.
https://hdl.handle.net/21.15107/rcub_technorep_4408
Trišović N, Jelić S, Popović D, Đorđević I, Milčić M, Janjić G. Fluorination as a Driving Force in Crystal Structures. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020. 2020;:35.
https://hdl.handle.net/21.15107/rcub_technorep_4408 .
Trišović, Nemanja, Jelić, Stefan, Popović, Dragan, Đorđević, Ivana, Milčić, Miloš, Janjić, Goran, "Fluorination as a Driving Force in Crystal Structures" in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 (2020):35,
https://hdl.handle.net/21.15107/rcub_technorep_4408 .