CaltechAUTHORS
Published October 23, 1997 | Version public
Journal Article Metadata-only

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

Creators

  • 1. ROR icon California Institute of Technology

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

Identifiers

Eprint ID
79971
Resolver ID
CaltechAUTHORS:20170808-153803474

Funding

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

Dates

Created
2017-08-09
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Updated
2021-11-15
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