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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Mechanism of the aminolysis of methyl benzoate: A computational study
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Mechanism of the aminolysis of methyl benzoate: A computational study

机译：苯甲酸甲酯氨解的机理：计算研究

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摘要

Density functional and ab initio methods were applied in examining the possible mechanistic pathways for the reaction of methyl benzoate with ammonia. Transition state structures and energies were determined for concerted and neutral stepwise mechanisms. The theoretical results show that the two possible pathways have similar activation energies. The general base catalysis of the process was also examined. The predictions reveal that the catalytic process results in considerable energy savings and the most favorable pathway of the reaction is through a general-base-catalyzed neutral stepwise mechanism. The structure and transition vectors of the transition states indicate that the catalytic role of ammonia is realized by facilitating the proton-transfer processes. Comparison of the energetics of the aminolysis for methyl benzoate and methyl formate shows the more favorable process to be that for the aliphatic ester. The differing reactivity of the two esters is explained in terms of the electrostatic potential values at the atoms of the ester functionality.
机译：密度泛函和从头算的方法被用于检查苯甲酸甲酯与氨反应的可能机理。确定了协调和中性的逐步机制的过渡态结构和能量。理论结果表明，两种可能的途径具有相似的活化能。还检查了该方法的一般碱催化作用。预测表明，催化过程可节省大量能源，而反应的最有利途径是通过一般碱催化的中性逐步机理。过渡态的结构和过渡向量表明，氨的催化作用是通过促进质子转移过程实现的。苯甲酸甲酯和甲酸甲酯的氨解能谱比较表明，脂族酯的分解过程更为有利。两种酯的不同反应性是根据酯官能团原子上的静电势值来解释的。

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