AB INITIO TORSIONAL POTENTIALS IN SILOLE DIMERS

摘要

The potential barriers for the internal rotation of silole dimers are studied theoretically using the ab initio molecular orbital method at the RHF/6-31G** level of calculations. In 2,2'-bisilole, it is found that the anti-conformation is the most stable structure in the ground state and that the potential barrier height for rotation over the perpendicular conformation is 3.3 kcal/mol. (C) 1996 John Wiley & Sons, Inc. [References: 21]