Title of article
Flexibility of TTF. a theoretical study
Author/Authors
Viruela، نويسنده , , R. and Viruela، نويسنده , , P.M. and Pou-Amérigo، نويسنده , , R. and Ortي، نويسنده , , E.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
2
From page
1991
To page
1992
Abstract
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.
Keywords
Ab initio calculations , tetrathiafulvalene , conformational flexibility
Journal title
Synthetic Metals
Serial Year
1999
Journal title
Synthetic Metals
Record number
2072970
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