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- Title
Hydrolysis of an organophosphorus pesticide: a theoretical investigation of the reaction mechanism for acephate.
- Authors
Chen, Rong; Zhang, Liang; Luo, Xiaoling; Liang, Guoming
- Abstract
The hydrolysis process for the acephate was explored comprehensively by employing the B3LYP/6-311++G(d,p), M06-2X/6-311++G(d,p) together with MP2/6-311++G(d,p)//M06-2X/6-311++G(d,p) methods. Four possible pathways, the P-O, P-S, P-N and C-N disintegration routes including the concerted and stepwise mechanisms, are studied in detail. The hydrolysis channels are intensively investigated in the presence of an additional H2O to examine the effect of extra H2O. Our results convincingly demonstrate that the stepwise pathways are preferable to the concerted ones for all processes and that the P-S cleavage channels with remarkably lower energy barriers are more favorable than other pathways. The water-assisted hydrolysis proceeds through lower energy barrier comparing with the direct one. Furthermore, all reactions in the gas phase are more easier to take place than those in the solution.
- Subjects
ORGANOPHOSPHORUS pesticides; HYDROLYSIS; REACTION mechanisms (Chemistry); ACEPHATE; CHEMICAL warfare agents
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, Vol 137, Issue 8, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-018-2301-5