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本文用 SCF—MO,CNDO/2方法计算了 C_6H_6—NO_2~+体系某些构型的能量.得到了两个中间体和两个能量马鞍点,并构筑了该体系的部分位能面,根据得到的结果,对苯的硝化反应的可能途经进行了讨论.
In this paper, the energies of some configurations of C_6H_6-NO_2 ~ + system have been calculated by the method of SCF-MO and CNDO / 2. Two intermediate and two saddle points of energy have been obtained and some of them have been constructed. According to the obtained The possible routes for the nitration of benzene are discussed.