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本文分析了用SCF-CNDO/2方法所得有关C_6H_6-NO_2~+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 intermediate and transition state configurations of C_6H_6-NO_2 ~ + system obtained by SCF-CNDO / 2 method were analyzed. The ways of benzene nitration reaction were discussed, and some experimental phenomena about this reaction were explained.