A MOLECULAR MODELING STUDY OF GENERATION-DEPENDENT STABILITY OF DENDRITIC POLYSILANES

This paper focuses on the maximum generation issue. Molecular dynamics simulations have been employed to search the minimum energy configurations of eight types of structurally related polysilane dendrimers of various generations. Calculations reveal that for the studied dendrimers, the innermost Si–Si bonds adjoining the silicon atom at the center of the core structure are extended for steric relief with the amount of extension increasing with the number of generations due to the rise of the spatial hindrance inside these molecules.