C_(6)H_(6)-NO_(2)^(+)体系的量子化学研究(Ⅲ)——中间体、过渡态和反应途径的分析

A Quantum Chemical Study of the C_(6)H_(6)-NO_(2)^(+) System(Ⅲ)——The Analysis of Intermediates, Transition States and Reaction Path

本文分析了用SCF-CNDO/2方法所得有关C6H6-NO2+体系的中间体与过渡态构型;探讨了苯硝化反应的途径,并解释了有关此反应的某些实验现象。

In this paper, the configurations for the intermediates and transition slates of C_(6)H_(6)-NO_(2)^(+) system, obtained by the SCF-CNDO/2 method, have been analyzed. The reaction path for nitration of benzene can be appraised. Additionally, some experiment phenomena in connection with this reaction may be explained, too.