TY  - JOUR
AU  - Antonijević, Ivana
AU  - Malenov, Dušan P.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2962
AB  - Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.
PB  - Wiley
T2  - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
T1  - Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations
VL  - 75
IS  - 1
SP  - 1
EP  - 7
DO  - 10.1107/S2052520618015494
ER  - 

@article{
author = "Antonijević, Ivana and Malenov, Dušan P. and Hall, Michael B. and Zarić, Snežana D.",
year = "2019",
abstract = "Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.",
publisher = "Wiley",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
title = "Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations",
volume = "75",
number = "1",
pages = "1-7",
doi = "10.1107/S2052520618015494"
}

Antonijević, I., Malenov, D. P., Hall, M. B.,& Zarić, S. D.. (2019). Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Wiley., 75(1), 1-7.
https://doi.org/10.1107/S2052520618015494

Antonijević I, Malenov DP, Hall MB, Zarić SD. Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2019;75(1):1-7.
doi:10.1107/S2052520618015494 .

Antonijević, Ivana, Malenov, Dušan P., Hall, Michael B., Zarić, Snežana D., "Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations" in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75, no. 1 (2019):1-7,
https://doi.org/10.1107/S2052520618015494 . .

TY  - CONF
AU  - Antonijević, Ivana
AU  - Malenov, Dusan P.
AU  - Zarić, Snežana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6606
AB  - In this work, pi-pi stacking interactions beween two neutral TTF fragments were investigated by searching the Cambrige Structural Database (CSD).
PB  - Serbian Crystallographic Society
C3  - XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta
T1  - Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study
SP  - 77
EP  - 77
UR  - https://hdl.handle.net/21.15107/rcub_cer_6606
ER  - 

@conference{
author = "Antonijević, Ivana and Malenov, Dusan P. and Zarić, Snežana",
year = "2018",
abstract = "In this work, pi-pi stacking interactions beween two neutral TTF fragments were investigated by searching the Cambrige Structural Database (CSD).",
publisher = "Serbian Crystallographic Society",
journal = "XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta",
title = "Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study",
pages = "77-77",
url = "https://hdl.handle.net/21.15107/rcub_cer_6606"
}

Antonijević, I., Malenov, D. P.,& Zarić, S.. (2018). Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study. in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta
Serbian Crystallographic Society., 77-77.
https://hdl.handle.net/21.15107/rcub_cer_6606

Antonijević I, Malenov DP, Zarić S. Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study. in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta. 2018;:77-77.
https://hdl.handle.net/21.15107/rcub_cer_6606 .

Antonijević, Ivana, Malenov, Dusan P., Zarić, Snežana, "Strong stacking interactions between tetrathiafulvalene fragments: crystallographic and quantum chemical study" in XXV Conference of the Serbian Crystallographic Society, Abstracts, Bajina Bašta / XXV Konferencija Srpskog kristalografskog društva, Izvodi radova, Bajina Bašta (2018):77-77,
https://hdl.handle.net/21.15107/rcub_cer_6606 .

TY  - CONF
AU  - Antonijević, Ivana
AU  - Malenov, Dusan P.
AU  - Zarić, Snežana
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6619
AB  - In this work, interactions between two parallel unsubstituted TTF molecules were investigated using statistical analysis of data obtained by searching the Cambridge Structural DataBase (CSD) and DFT-D3 calculations. Results of analysis of contacts found in the CSD show that TTF molecules in crystal structures tend towards the formation of parallel interactions. In most of the contacts molecules have slipped geometry along the long C2 axis of the one molecule with the offset value of 1.5 to 2.0 A. In order to estimate interaction energies between two neutral molecules, as well as optimal values of offsets and normal distances at which they occur, we performed quantum chemical calculations at B2PLYP-D3/6-311-H-G** and M06L-D3/6-311.G** levels of theory. The calculations are in good agreement with crystallographic data. The most stable interaction corresponds to the most frequent geometry which is found by searching CSD and has the energy value of -9.27 kcal/mol.
PB  - Serbian Crystallographic Society
C3  - XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija
T1  - Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer
SP  - 61
EP  - 61
UR  - https://hdl.handle.net/21.15107/rcub_cer_6619
ER  - 

@conference{
author = "Antonijević, Ivana and Malenov, Dusan P. and Zarić, Snežana",
year = "2015",
abstract = "In this work, interactions between two parallel unsubstituted TTF molecules were investigated using statistical analysis of data obtained by searching the Cambridge Structural DataBase (CSD) and DFT-D3 calculations. Results of analysis of contacts found in the CSD show that TTF molecules in crystal structures tend towards the formation of parallel interactions. In most of the contacts molecules have slipped geometry along the long C2 axis of the one molecule with the offset value of 1.5 to 2.0 A. In order to estimate interaction energies between two neutral molecules, as well as optimal values of offsets and normal distances at which they occur, we performed quantum chemical calculations at B2PLYP-D3/6-311-H-G** and M06L-D3/6-311.G** levels of theory. The calculations are in good agreement with crystallographic data. The most stable interaction corresponds to the most frequent geometry which is found by searching CSD and has the energy value of -9.27 kcal/mol.",
publisher = "Serbian Crystallographic Society",
journal = "XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija",
title = "Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer",
pages = "61-61",
url = "https://hdl.handle.net/21.15107/rcub_cer_6619"
}

Antonijević, I., Malenov, D. P.,& Zarić, S.. (2015). Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer. in XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija
Serbian Crystallographic Society., 61-61.
https://hdl.handle.net/21.15107/rcub_cer_6619

Antonijević I, Malenov DP, Zarić S. Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer. in XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija. 2015;:61-61.
https://hdl.handle.net/21.15107/rcub_cer_6619 .

Antonijević, Ivana, Malenov, Dusan P., Zarić, Snežana, "Crystallographic and quantum-chemical analysis of parallel interaction in tetrathiafulvalene dimer" in XXII Conference of the Serbian Crystallographic Society, Abstracts, Smederevo, Serbia / XXII Konferencija Srpskog kristalografskog društva, Izvodi radova, Smederevo, Srbija (2015):61-61,
https://hdl.handle.net/21.15107/rcub_cer_6619 .