Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations
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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.
Кључне речи:
Cambridge Structural Database / CCSD(T)/CBS / interaction energies / stacking / tetrathiafulvaleneИзвор:
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2019, 75, 1, 1-7Издавач:
- Wiley
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-172065)
- Qatar National Research Fund (a member of the Qatar Foundation) (grant No. NPRP8-425-1-087 to Michael B. Hall)
DOI: 10.1107/S2052520618015494
ISSN: 2052-5206
WoS: 000459793300001
Scopus: 2-s2.0-85060456065
Институција/група
IHTMTY - 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 . .