微生物降解甲基磺草酮的量子化学研究

doi:10.19640/j.cnki.jtau.2018.01.015

Journal of Tianjin Agricultural University ›› 2018, Vol. 25 ›› Issue (1): 68-71.doi: 10.19640/j.cnki.jtau.2018.01.015

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Quantum chemistry study on microbial degradation of mesotrione

ZHU Hua-ling, LÜ Li-juan, HUANG Zhi-qiang

College of Basic Science, Tianjin Agricultural University, Tianjin 300384, China

Received:2017-07-04 Online:2018-03-20 Published:2019-11-05

Abstract

Abstract: Mesotrione is an important herbicide in maize field, and one of its main degradation pathways is microbial degradation. HF/6-31G（d）was used to perform the structural optimization and frequency analysis of mesotrione. The possible oxidation and reduction reactions in micro-organisms of the compound were studied. The entropy and Gibbs free energy of different redox processes were compared. The calculation results showed that mesotrione will give priority to produce pro6 with the catalytic effect of enzymes in microorganisms, which helps us to further understand the degradation behavior of mesotrione by microorganisms in environment.

Key words: mesotrione, redox reaction, quantum chemistry

CLC Number:

X592

ZHU Hua-ling, LÜ Li-juan, HUANG Zhi-qiang. Quantum chemistry study on microbial degradation of mesotrione[J]. Journal of Tianjin Agricultural University, 2018, 25(1): 68-71.

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Quantum chemistry study on microbial degradation of mesotrione

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