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Conformation of BEDT-TTF molecules in the crystal

  • Physical Chemistry
  • Structure And Physicochemical Properties Of Molecules
  • Published:
Bulletin of the Russian Academy of Sciences, Division of chemical science Aims and scope

Abstract

Based on comparison of low-temperature x-ray diffraction data for BEDT-TTF salts and quantum chemical MNDO calculations, we have shown that the most energetically favorable conformation of the BEDT-TTF molecule is not realized in the crystal. A local energy minimum 0.035 eV above the ground state corresponds to the conformation detected in the crystal. The x-ray diffraction data and the MNDO results suggest weak participation of the heteroatoms of the six-membered rings in the conjugation with the π-system of the TTF-fragment in the BEDT-TTF and BEDO-TTF molecules.

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Authors
  1. S. V. Konovalikhin
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  2. O. A. D'yachenko
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Additional information

Institute of Chemical Physics at Chernogolovka, Russian Academy of Sciences, Chernogolovka 142432. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 4, pp. 890–894, April, 1992.

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Konovalikhin, S.V., D'yachenko, O.A. Conformation of BEDT-TTF molecules in the crystal. Russ Chem Bull 41, 692–695 (1992). https://doi.org/10.1007/BF01150894

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  • DOI: https://doi.org/10.1007/BF01150894

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