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Theoretical analysis on alkaline hydrolysis mechanisms of N-(2-methoxyphenyl) benzamide

机译：N-（2-甲氧基苯基）苯甲酰胺碱性水解机理的理论分析

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Reaction mechanisms of alkaline hydrolysis of N-(2-methoxyphenyl) benzamide have been investigated using density functional theory (DFT). The whole reaction could be regarded as a successive process that consisted of two main stages: generation of the tetrahedral intermediate (M1) and the transformation from M1 to the final products. Three reaction channels were proposed for the second stage. Channel 1 is an intramolecular proton migration process. In channel 2 and channel 3, which could be regarded as an intermolecular proton migration process, the water molecule participates in the reaction and becomes a medium of proton transferring. We found that the rate-determining activation energy required for channel 2 and 3 is lower than channel 1, which indicates that the water not only acts as the solvent, but also plays an important role in the reaction. And this reaction could occur easily at room temperature, which is in good agreement with the experiments.
机译：使用密度泛函理论（DFT）研究了N-（2-甲氧基苯基）苯甲酰胺的碱水解反应机理。整个反应可以看作是一个连续的过程，包括两个主要阶段：四面体中间体（M1）的生成和从M1到最终产物的转化。第二阶段提出了三个反应通道。通道1是分子内质子迁移过程。在可以被认为是分子间质子迁移过程的通道2和通道3中，水分子参与反应并成为质子转移的介质。我们发现通道2和3所需的决定速率的活化能低于通道1，这表明水不仅充当溶剂，而且在反应中也起着重要作用。而且该反应在室温下很容易发生，与实验吻合良好。

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