Theoretical studies of hypervalent silicic acid compounds

Abstract

Hypervalent silicon compounds play a vital role in polymerization and sol-gel processes. Ab initio all electron calculations are performed to characterize the nature of the species involved in the reaction.... Since the hydration of the reactants may aid in the polymerization process, we have determined both minima and transition state structures for the complexes between Si(OH)4 and H2O. An effective drying agent in the sol-gel process involves the formation of a complex between Si(OH)4 and HF and we have performed ab initio calculations on this system. Finally, the energetics and bonding between Si(OH)4 and NH3 is examined.