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Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET)

Demiralp, Ersan and Goddard, William A., III (1994) Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET). Journal of Physical Chemistry, 98 (39). pp. 9781-9785. ISSN 0022-3654. https://resolver.caltech.edu/CaltechAUTHORS:20180601-162014951

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://dx.doi.org/10.1021/j100090a011DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
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.
Funders:
Funding AgencyGrant Number
NSFCHE 91-100289
NSFASC 9217368
Department of Energy (DOE)UNSPECIFIED
Allied-SignalUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Asahi GlassUNSPECIFIED
BP AmericaUNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
BF GoodrichUNSPECIFIED
Teijin Ltd.UNSPECIFIED
XeroxUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Division of Chemistry and Chemical Engineering8910
Issue or Number:39
Record Number:CaltechAUTHORS:20180601-162014951
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180601-162014951
Official Citation:Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) Ersan Demiralp and William A. Goddard III The Journal of Physical Chemistry 1994 98 (39), 9781-9785 DOI: 10.1021/j100090a011
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:86766
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:04 Jun 2018 15:14
Last Modified:03 Oct 2019 19:48

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