取代烷烃极性交替规律的进一步探讨  

A Further Inquiry of the Law of Inductitve Alternating Polarity on Alkane Substitutes

作　　者：郑康成[1] 何峰[2] 许植涛[1] 云逢存[1] 

机构地区：[1]中山大学化学与化学工程学院,广州510275 [2]中山医科大学化学教研室,广州510089

出　　处：《物理化学学报》1999年第8期698-703,共6页Acta Physico-Chimica Sinica

摘　　要：运用 Ｇ９４Ｗ量子化学程序包，在 ＨＦ／６－３１＋ Ｇ基组和全几何优化的水平上，对一系列烷烃及其取代烷烃分子进行从头计算．通过比较母体烷烃及取代烷烃中原子的电荷，进一步证实并具体阐述取代烷烃有如共轭体系那样也存在极性交替规律．并着重提出了诱导极性有向叠加的观点，探讨其在定性分析键型相同的同分异构体稳定性等方面的应用．The ab initio calculations are performed on a series of nonconjugated molecular── alkanes and subshtuted alkanes, applying the G94W software at the level of HF/6-31 + G basis set and full geomeny optindzation. The law of alternating polarity in subshtuted alkanes as in conjugated system has been further idenhfied and discussed via comparison of the atomic charge populations be- tween the alkanes and the subshtuted alkanes. In particular, the idea of vectorial summation of induc- tive effects has been presented, and its applications in qualitative analysis of the stabilities of isomers with the same linkages are inveshgated.

关 键 词：取代烷烃 诱导效应 极性交替 烷烃 从头算 

分 类 号：O623[理学—有机化学]