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. doi:10.1021/jp9716546. 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.
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| 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. | ||||||||||||||||||||||
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| Issue or Number: | 43 | ||||||||||||||||||||||
| DOI: | 10.1021/jp9716546 | ||||||||||||||||||||||
| 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: | 15 Nov 2021 17:51 |
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