Thermochemistry of the reaction of silicon Si+(2P) with methanol: a G2 molecular orbital study

Abstract

Ab initio molecular orbital calculations at G1 and G2 levels of theory have been used to study the most outstanding features of the [H 4 ,C,O,Si] + potential energy surface. The structures, vibrational frequencies, relative stabilities and heats of formation of the most stable species are discussed. The global minimum of this potential energy surface corresponds to the insertion of Si + into the C-O bond, while the insertion into the O-H bond less favorable. This is a consequence of the stabilizing effect of the methyl substitution at the Si atom with respect to the methyl substitution at the oxygen