Structure and mode of action of organophosphate pesticides: A computational study
Computational and Theoretical Chemistry（2016）
摘要
•Reaction of 6 organophosphates with methanol takes place via two main pathway classes.•Lowest activation energies are obtained for proton transfer via phosphinyl oxygen.•Assistance by one or two water molecules significantly lowers activation barriers.•Reaction rate is increased by a catalytic effect of histidine (represented by imidazole).•Leaving group tends to be the most potent electron-withdrawing group.
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关键词
Transition states,Acetylcholinesterase,Density functional theory,Inhibition,Wright-type,Reaction mechanism
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