Potential Energy Surfaces for the Bis-Silylation of Ethylene

Abstract

The reaction mechanism for the addition of disilanes to the π bond of ethylene was studied by ab initio molecular orbital methods. Optimized structures were predicted using restricted Hartree−Fock wave functions and a triple ζ plus polarization basis set. The reaction barrier was found to be about 50 kcal/mol using both second- and fourth-order perturbation theory with the same basis set.