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本文在HMO理论基础上加以改进,从而模拟计算了苯质子化反应的位能面,得到和由SCFMO计算相似的结果,通过计算得到了不同取代苯衍生物的质子亲合势与取代基的Hammett常数σ~+以及π电子超离域度之间的线性关系。
Based on the theory of HMO, the potential energy surface of the benzene protonation reaction is simulated and calculated, and the results similar to those calculated by SCFMO are obtained. The proton affinity of different substituted benzene derivatives and the Hammett constant The linear relationship between σ ~ + and π electron delocalization.