Molecular mechanics studies of model polysilanes

Abstract

A molecular mechanics study of a homologous series of di-substituted polysilane model compounds investigates the effect ofn-alkyl side-chain substituent length on overall polymer conformation. Using the recently released MM3 program to probe backbone and side-chain energetics, the results suggest that an off-trans (160°) backbone structure is optimal in both longer-side chain (i.e., di-n-hexyl) and shorter-side chain (di-ethyl) polysilanes. Also a “chair-like” conformation for side-chain dihedral angles is preferred.