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用引入外电场微扰的cNDO/2法计算了共轭多烯分子各种异构体的全价电子及π体系的极化率;讨论了影响共轭多烯电子极化率的诸因素及其变化规律,并对比了己三烯2种异构体的电子极化率,解释了它们有关物理化学性质间的差异。
The cNDO / 2 method with external electric field perturbation was used to calculate the polarizability of the full-valence electron and π-system of various isomers of conjugated polyene molecules. The factors affecting the electron polarizability of conjugated polyene The variation law of these two isomers was also compared. The electronic polarizabilities of two isomers of hexatriene were compared, and the differences between their physicochemical properties were explained.