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用从头计算和半经验分子轨道AM1方法分别对系列亲核试剂和硝酸甲酯的电子结构以及它们之间的气相SN2反应进行了理论研究，揭示了反应过程中体系的结构、能量和电荷的递变规律．由反应活化能得出这些亲核试剂的亲核性次序为：OH-＞F-＞I-＞NO3-＞CN-＞Br-＞Cl-＞N3-
The ab initio calculations and semi-empirical molecular orbital (AM1) methods were used to investigate the electronic structure of the series of nucleophiles and methyl nitrate and the gas-phase SN2 reaction between them, respectively. The results revealed that the structure, energy and charge of the system Change the law. The nucleophilic order of these nucleophiles derived from the activation energy is OH-> F-> I-> NO3-> CN-> Br-> Cl-> N3-