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Published October 23, 1997 | public
Journal Article

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

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

Created:
August 19, 2023
Modified:
October 26, 2023