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本文用CNDO/2方法对50多个Cumulenes和烯烃[2+2]环加成反应的区域选择性进行了研究,提出反应的不对称模型,并应用微扰理论处理反应过程中分子相互作用能的计算,从而导出反应区域选择性的判则Smax.本文用Smax对50多个反应的区域选择性进行预测的结果均与实验一致.
In this paper, the CNDO / 2 method was used to study the regioselectivity of over 50 Cumulenes and [2 + 2] cycloaddition reactions. An asymmetric reaction model was proposed and the perturbation theory was used to deal with the molecular interaction The deduced Smax was chosen as the criterion for the selectivity of the reaction zone.The results of the prediction of the regioselectivity of more than 50 reactions with Smax are in agreement with the experiment.