Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate

Abstract

In this paper, we have used the MP2/6-311++G(2d,2p) method to conduct a detailed investigation of the potential energy surface for the unimolecular dissociation reaction of methyl butanoate (MB). We have also used the Rice-Ramsperger-Kassel-Marcus (RRKM) theory to calculate the rate constants of the canonical and microcanonical systems at temperatures and total energies ranging from 1000 to 5000 K and 451.92 to 1519.52 kJ . mol(-1), respectively. The results indicated that there was an obvious anharmonic effect for the TS2, TS4 and TS5 pathways, and that this effect was too pronounced to be neglected for the unimolecular dissociation reactions of MB.