The Reaction Mechanism and Kinetics for the Reaction of OH Radicals with Atmospheric Metolachlor
- Authors: Chen Chao 1, Qin Z.1, Jian Z.1, Xinhui J.1, Wanyong M.1, Jianhua Z.1
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Affiliations:
- School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
- Issue: Vol 92, No 7 (2018)
- Pages: 1266-1273
- Section: Chemical Kinetics and Catalysis
- URL: https://journals.rcsi.science/0036-0244/article/view/170046
- DOI: https://doi.org/10.1134/S0036024418070087
- ID: 170046
Cite item
Abstract
Metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide], has been used as a chloroacetanilide herbicide to control annual grass weeds and broadleaf weeds in corn, cotton, peanuts, soybeans and beans. In this paper, aRS-metolachlor has been used as a model to investigate the reaction of OH radicals with atmospheric metolachlor. The reaction mechanism was obtained at the MPWB1K/6-311 + g(3df,2p)//MPWB1K/6-31 + g(d,p) level of theory and the rate constants were deduced over the temperature range of 180–370 K using canonical variational transition state (CVT) theory with the small curvature tunneling (SCT) method. The atmospheric lifetime of aRS-metolachlor determined by OH radicals is about 3.97 h, which indicates that it can be degradaded in the gas phase easily and doesn’t have the potential for long-range transport.
About the authors
Chen Chao
School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
Email: zhoujianhua4@163.com
China, Jinan, 250353
Zhou Qin
School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
Email: zhoujianhua4@163.com
China, Jinan, 250353
Zheng Jian
School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
Email: zhoujianhua4@163.com
China, Jinan, 250353
Jin Xinhui
School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
Email: zhoujianhua4@163.com
China, Jinan, 250353
Ma Wanyong
School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
Email: zhoujianhua4@163.com
China, Jinan, 250353
Zhou Jianhua
School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology
Author for correspondence.
Email: zhoujianhua4@163.com
China, Jinan, 250353