Analysis of vibrational spectra of phosphaalkynes R–CP (R=-BH 2, -CH 3, -NH 2, -OH) and their isomers based on DFT methods

Abstract

The isomerization reaction channels of phosphaalkynes R–CP (R=-BH 2, -CH 3, -NH 2, -OH) were investigated extensively using gaussian 94 program package at the B3LYP/6-311G** level. The overall profile of potential energy surface was drawn out. The vibrational mode analysis was employed to elucidate the reaction mechanism, and to find out stable species. This theoretical work will be helpful for experimental works to detect and synthesize these phosphaalkynes.