Published October 23, 1997
| public
Journal Article
Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors
- Creators
- Demiralp, Ersan
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Goddard, William A., III
Chicago
An error occurred while generating the citation.
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.
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.Additional details
- Eprint ID
- 79971
- Resolver ID
- CaltechAUTHORS:20170808-153803474
- NSF
- ASC 92-17368
- NSF
- CHE 95-12279
- Department of Energy (DOE)
- Chevron Petroleum Technology Co.
- Asahi Chemical
- Chevron Refinery Technology
- Avery-Dennison
- Hercules
- BP Chemical
- Caltech Beckman Institute
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2017-08-09Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field