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

天津农学院学报 ›› 2018, Vol. 25 ›› Issue (1): 68-71.doi: 10.19640/j.cnki.jtau.2018.01.015

微生物降解甲基磺草酮的量子化学研究

朱华玲, 吕丽娟, 黄治强

天津农学院基础科学学院,天津 300384

收稿日期:2017-07-04 出版日期:2018-03-20 发布日期:2019-11-05
作者简介:朱华玲（1975-）,女,副教授,硕士,主要从事功能化合物的合成与活性研究。E-mail：zhuhualing2004@126.com。
基金资助:
天津市自然科学基金项目（14JCQNJC06300）

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

摘要/Abstract

摘要： 甲基磺草酮是重要的玉米田除草剂,主要降解途径是微生物降解。本文采用量子化学从头算法在HF/6-31G（d）水平上对甲基磺草酮分子进行了结构优化和频率分析,分析了化合物可能发生氧化、还原反应的位点,比较了不同氧化还原过程中焓变△H及吉布斯自由能变△G的大小,分析了各反应途径的热力学可能性。计算结果表明,在微生物体内氧化酶的催化作用下,甲基璜草酮会优先发生加氧氧化生成pro6,这有助于进一步认识甲基磺草酮在环境微生物作用下的降解行为。

关键词: 甲基磺草酮, 氧化还原, 量子化学

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

中图分类号:

X592

朱华玲, 吕丽娟, 黄治强. 微生物降解甲基磺草酮的量子化学研究[J]. 天津农学院学报, 2018, 25(1): 68-71.

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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链接本文: http://xuebao.tjau.edu.cn/CN/10.19640/j.cnki.jtau.2018.01.015

http://xuebao.tjau.edu.cn/CN/Y2018/V25/I1/68

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微生物降解甲基磺草酮的量子化学研究

Quantum chemistry study on microbial degradation of mesotrione

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