Citation: DING Yang, SONG Li-Guo, YU Yi-Xuan, YAO Li, LIN Sheng-Hsien. Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate[J]. Acta Physico-Chimica Sinica, ;2016, 32(11): 2685-2692. doi: 10.3866/PKU.WHXB201607212 shu

Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate

1.
Marine Engineering College, Dalian Maritime University, Dalian 116026, P. R. China;
2.
Department of Applied Chemistry, National Chiao-Tung University, Hsin-chu 10764, Taiwan, P. R. China

Received Date: 16 March 2016
Revised Date: 20 July 2016

Fund Project: The project was supported by the Major Research Plan of the National Natural Science Foundation of China (91441132) and Fundamental Research Funds for the Central Universities, China (3132016127, 3132016326).

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.
- Anharmonic effect,
- Unimolecular decomposition reaction,
- RRKM theory,
- Rate constant
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沈阳化工大学材料科学与工程学院沈阳 110142