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Published September 29, 1994 | public
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Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET)

Demiralp, Ersan
Goddard, William A., III ORCID icon
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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.

Additional Information

© 1994 American Chemical Society. Received: December 22, 1993; In Final Form: July 11, 1994. We thank Terumasa Yamasaki (Asahi Chemical), Dr. Siddharth Dasgupta, Dr. Naoki Karasawa, and Charles Musgrave for helpful discussions. This research was partially supported by grants from the National Science Foundation (CHE 91-100289 and ASC 9217368). The facilities of the MSC are also supported by grants from DOE-AICD, Allied-Signal Corp., Asahi Chemical, Asahi Glass, BP America, Chevron Petroleum Technology Co., BF Goodrich, Teijin Ltd., Xerox, and Beckman Institute. Part of the studies were carried out at the Pittsburgh NSF Supercomputer Center and on the JPL Cray.

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