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 C2 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.
Highlights
Tetrathiafulvalene (TTF) is an organosulfur compound of great importance for the development of ‘organic metals’, non-metallic materials that can be used as organic conductors and superconductors because of their high electrical conductivity (Martın, 2013)
In this paper, stacking interactions between neutral TTF fragments have been systematically investigated by analyzing data from crystal structures archived in Cambridge Structural Database and by calculating their interaction energies with
Results of the Cambridge Structural Database (CSD) search showed a great tendency towards parallel displaced stacking, which is the typical geometry of stacking interactions
Summary
Tetrathiafulvalene (TTF) is an organosulfur compound of great importance for the development of ‘organic metals’, non-metallic materials that can be used as organic conductors and superconductors because of their high electrical conductivity (Martın, 2013). A combined statistical and ab initio study has shown that attractive SÁ Á ÁS interactions between TTF fragments contribute to stabilizing the crystal structure (Rovira & Novoa, 1999). This is in agreement with our results on SÁ Á ÁS interactions between cysteine fragments, which suggest that the most dominant geometries in crystal structures are those with parallel orientation (Antonijevicet al., 2016).
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