INTERACTIONS OF CHLOROSILANES WITH A SILICA SURFACE CATALYZED BY AMINES

Experimental and theoretical investigations of trimethylchlorosilane (TMCS) interactions with = SiOH groups catalyzed by NR3 (R = C2H5, CH3) have been conducted using Aerosil samples. The potential energy surface (PES) profiles along the reaction pathway were calculated in a cluster approach by the MNDO/H and AM1 methods. The comparison with ClSiH3 reactions showed that the formation of four-centered stabilized prereaction complexes is possible unlike TMCS reactions with = SiOH groups. The catalytic effect was caused by the enthalpy factor of the rate constants predominantly. Noncatalytic reaction rate constants were calculated and compared with experimental data.