Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors
Ersan Demiralp, William A. Goddard III
1997J. Phys. Chem. A, 101(43), 8128-813139cited
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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Demiralp, E. & III, W. A. G. (1997). Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors. *J. Phys. Chem. A*, *101*(43), 8128-8131. https://doi.org/10.1021/jp9716546