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

作　　者：朱华玲 吕丽娟 黄治强 ZHU Hua-ling;Lü Li-juan;HUANG Zhi-qiang(College of Basic Science,Tianjin Agricultural University,Tianjin 300384,China)

机构地区：[1]天津农学院基础科学学院,天津300384

出　　处：《天津农学院学报》2018年第1期68-71,共4页Journal of Tianjin Agricultural University

基　　金：天津市自然科学基金项目(14JCQNJC06300)

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。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.

关 键 词：甲基磺草酮 氧化还原 量子化学 

分 类 号：X592[环境科学与工程—环境工程]