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.
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
- 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)