摘要
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。
In this paper, the polarizabilities of the molecular electron and the π-system of the typical isomerides of conjugated polyene were calculated by using the CNDO/2 method with the external elce trie field pertubation. The regularity of variation of the polyene polarizability and the factors influencing the polarizability were discussed on the basis of the calculated results, and the difference between the physico-chemical properties of the foms-isomer and the cis-isomer of hexatriene was explained satisfactorily.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第8期1075-1078,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
共轭
多烯分子
极化率
量子化学
Polarizability, External electric field pertubation, CNDO/2 mehtod
