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Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors

Demiralp, Ersan and Goddard, William A., III (1997) Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors. Journal of Physical Chemistry A, 101 (43). pp. 8128-8131. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170808-153803474

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Abstract

The donors of the best organic superconductors are all based on organic donor molecules (X) containing a core of tetrathiafulvalene (TTF) or a Se-substituted derivative. In this paper, we present ab initio quantum mechanical calculations (HF, MP2, and DFT using the 6-31G** basis) for the optimized structures and other properties of TTF-based organic donors X and X+. We find that X+ is planar but that X deforms to a boat structure. The cases in which the boat is most stabilized with respect to the planar conformation are observed to be superconductors.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/jp9716546DOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp9716546PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1997 American Chemical Society. Received: May 16, 1997; In Final Form: July 30, 1997. Publication Date (Web): October 23, 1997. The research was funded by NSF (ASC 92-17368 and CHE 95-12279). The facilities of the MSC are also supported by grants from DOE-BCTR (D. Boron), Chevron Petroleum Technology, Asahi Chemical, Aramco, Owens-Corning, Chevron Chemical Co. (Oronite), Asahi Glass, Chevron Refinery Technology, Avery-Dennison, Hercules, BP Chemical, and the Beckman Institute. Some of these calculations were carried out at NSF Supercomputer Center (Pittsburgh and San Diego) and on the JPL Cray computers.
Funders:
Funding AgencyGrant Number
NSFASC 92-17368
NSFCHE 95-12279
Department of Energy (DOE)UNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
Asahi ChemicalUNSPECIFIED
Chevron Refinery TechnologyUNSPECIFIED
Avery-DennisonUNSPECIFIED
HerculesUNSPECIFIED
BP ChemicalUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:43
Record Number:CaltechAUTHORS:20170808-153803474
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170808-153803474
Official Citation:Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors Ersan Demiralp and William A. Goddard, III The Journal of Physical Chemistry A 1997 101 (43), 8128-8131 DOI: 10.1021/jp9716546
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:79971
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:09 Aug 2017 18:08
Last Modified:03 Oct 2019 18:26

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