Flexibility of TTF. A Theoretical Study.

Rafael Viruela, Pedro M. Viruela, Rosendo Pou-Amérigo, and Enrique Ortí

Synthetic Metals, 103(1-3) (1999) 1991-1992.


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 (angle~15-20°). The flatness of the folding potential indicates that TTF is conformationally more flexible than usually thought.