Flexibility of TTF. a theoretical study

The folding of tetrathiafulvalene along the S···S axes has been investigated using highly-accurate quantum-chemical calculations. A very flat, two-fold potential is found for neutral TTF where minima correspond to boat conformations (θ ≈ 15–20 °). The flatness of the folding potential indicates that...

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Bibliographic Details
Published in:Synthetic metals 1999-06, Vol.103 (1), p.1991-1992
Main Authors: Viruela, R., Viruela, P.M., Pou-Amérigo, R., Ortí, E.
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Conformational flexibility
Exact sciences and technology
General molecular conformation and symmetry
stereochemistry
Molecular properties and interactions with photons
Physics
Properties of molecules and molecular ions
Tetrathiafulvalene
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Summary:The folding of tetrathiafulvalene along the S···S axes has been investigated using highly-accurate quantum-chemical calculations. A very flat, two-fold potential is found for neutral TTF where minima correspond to boat conformations (θ ≈ 15–20 °). The flatness of the folding potential indicates that TTF is conformationally more flexible than usually thought.
ISSN:0379-6779
1879-3290
DOI:10.1016/S0379-6779(98)00217-3