Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET)
Ersan Demiralp, William A. Goddard III
1994J. Phys. Chem., 98(39), 9781-978532cited
Abstract
We report electronic structure calculations for the organic molecule bis(ethy1enedithio)tetrathiafulvalene (BEDT-TTF or ET), associated with the highest T_c organic superconductors. The experimental structures exhibit considerable disorder in the outer rings and concomitant uncertainty in the structures. We find that Hartree-Fock (6-31G** basis set) calculations leads to results within 0.01 Å, and 1° of experiment for the ordered regions allowing us to predict structures for the disordered regions expected to have this accuracy. We report optimized geometries and atomic charges for ET, ET^+, and ET^(+(1/2)) that should be useful for atomistic simulations.
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Cite this publication
Demiralp, E. & III, W. A. G. (1994). Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET). *J. Phys. Chem.*, *98*(39), 9781-9785. https://doi.org/10.1021/j100090a011