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本文采用CNDO/2法分别对苯及取代苯20多个分子的结构进行了计算,计算结果给出了苯及取代苯分子最确切的结构表示式,从而为芳环反应的有关化学规律的进一步研究奠定了理论基础。
In this paper, the CNDO / 2 method was used to calculate the structures of more than 20 molecules of benzene and substituted benzene respectively. The calculation results gave the most exact structural expressions of benzene and substituted benzene molecules, Research laid the theoretical foundation.