Theoretical study of mechanisms for NCO with CH3 reaction

Abstract

A detailed computational study has been performed at the QCISD(T)/6-311++G(d,p)//B3LYP/6-311++G(d,p) level for the NCO with CH3 reaction by constructing singlet and triplet potential energy surfaces (PES). The results show that the title reaction is more favorable for the singlet PES than the triplet PES. On the singlet PES, the dominant channel is the barrierless addition of the O or N atom to the C atom of the methyl group to form CH3NCO (IM1) and CH3OCN (IM2). On the triplet PES, the favorable channel is the barrierless addition of the N atom to the C atom of the methyl group to form an intermediate CH3NCO (3IM2), which then undergoes a N–C bond scission process to give out CH3N + CO.