【摘要】 PMO计算是一种粗略的方法,而CNDO/2计算苯甲基化π合物和σ络合物都是一种新的研究反应机理方法。本文通过CNDO/2苯甲基化反应历程指出,仅经过σ络合物而没有π络合物生成更多还原

【Abstract】 The PMO calculations is an approximate method. But the calculation of benzene methylation by CNDO/2 method for π-complex and σ-complex is more exact and new approach to study reaction mechanism. Our calculation shows that the reaction undergoes merely by σ-Complexa- tion without forming π-Complex.更多还原