Abstract
Using the INDO method we obtained the equilibrium structure of bis(ethylenedithiol) tetrathiafulvalene (BEDT-TTF), studied the properties of its electronic distribution, and determined the ionization potential of the BEDT-TTF molecule.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 3, pp. 357–360, May–June, 1987.
The author is grateful to I. I. Ukrainskii for initiating the quantum chemical calculations of molecular components of organic metals.
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Klimenko, V.E. Charge distribution in BEDT-TTF cation. Theor Exp Chem 23, 331–333 (1987). https://doi.org/10.1007/BF00531389
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DOI: https://doi.org/10.1007/BF00531389