本文应用CNDO/2方法研究了苯环氯化反应,通过计算得到反应过程中所涉及的八个分子稳定构型和轨道相关图。应用EHMO法得到了反应过程中构型转变,相应能量变化曲线,反应制约步骤和活化能。计算表明各步反应都是在一定“点群”控制下进行的,在整个反应中尽量保持分子轨道不可约表示对称性。 In this paper, CNDO / 2 method was used to study the chlorination of benzene ring. Eight stable molecular structures and orbital correlation diagrams were obtained by calculation. The EHMO method was used to obtain the configuration transitions, corresponding energy curves, reaction control steps and activation energies during the reaction. Calculations show that each step reaction is under the control of a certain “point group”, and as far as possible to keep the molecular orbital irreducible symmetry throughout the reaction.