A Comparative Study of Conformational Properties of Saturated Silicon and Carbon Compounds

Abstract

Force field parameters have been developed for molecules containing Si-Si bonds, by neans of ab initio molecular orbital calculations. These parameters have been used to calculate structures and relative conformational energies for acyclic and cyclic polysilanes. It is 'ound that polysilanes are conformationally very flexible compared with the carbon analogues. N. most interesting finding is that acyclic polysilanes prefer gauche conformations. This is n sharp contrast with the fact that the corresponding hydrocarbon polymers typically adopt znti conformations.