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Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations

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2019
11_aw5015.pdf (694.4Kb)
Authors
Antonijević, Ivana
Malenov, Dušan P.
Hall, Michael B.
Zarić, Snežana D.
Article (Published version)
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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.
Keywords:
Cambridge Structural Database / CCSD(T)/CBS / interaction energies / stacking / tetrathiafulvalene
Source:
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2019, 75, 1, 1-7
Publisher:
  • Wiley
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (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
[ Google Scholar ]
8
8
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2962
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
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 . .

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