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 . .