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根据量子力学微扰理论,将单官能团取代甲烷(MeZ)和单官能团取代烷烃(RZ)分别当作未微扰体系和受微扰体系,则后者的第一电离能I_(p1(RZ))可由下式估算: I_(p1(RZ))=I_(p1(MeZ))+7.1702Δ_(qz)-1.3949ΔPEI 其中I_(p1(MeZ))为取代甲烷的第一电离能,Δ_(qz)为RZ和MeZ分子中Z上面的部分电荷之差,ΔPEI为基团R和Me的极化效应指数(PEI)之差。对10类单官能团取代烷烃的61个化合物计算结果表明,计算值和实验值之间的平均相对误差仅为0.20％。
According to the quantum mechanics perturbation theory, the monofunctional substituted methane (MeZ) and monofunctional substituted alkane (RZ) are considered as unperturbed systems and perturbed systems, respectively, and the latter first ionization energy I_ (p1 (RZ) ) Can be estimated by the following formula: I_ (p1 (RZ)) = I_ (p1 (MeZ)) + 7.1702Δ_ (qz) -1.3949ΔPEI where I_ (p1 (MeZ)) is the first ionization energy of the substituted methane, ) Is the difference in partial charge above Z in the RZ and MeZ molecules and ΔPEI is the difference between the polarization effect indices (PEI) of the groups R and Me. The calculation of 61 compounds of 10 monofunctional substituted alkanes showed that the average relative error between calculated and experimental values was only 0.20%.