物理化学学报 >> 1999, Vol. 15 >> Issue (08): 698-703.doi: 10.3866/PKU.WHXB19990807

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取代烷烃极性交替规律的进一步探讨

郑康成, 何峰, 许植涛, 云逢存   

  1. 中山大学化学与化学工程学院，广州 510275|中山医科大学化学教研室，广州 510089
  • 收稿日期:1998-10-30 修回日期:1998-12-16 发布日期:1999-08-15
  • 通讯作者: 郑康成

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

Zheng Kang-Cheng, He Feng, Xu Zhi-Tao, Yun Feng-Cun   

  1. School of Chemistry Chemical Engineering,Zhongshan University,Guangzhou 510275|Group of Chemistry,Zhongshan Medical University,Guangzhou 510089
  • Received:1998-10-30 Revised:1998-12-16 Published:1999-08-15
  • Contact: Zheng Kang-Cheng

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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．

关键词: 从头计算, 取代烷烃, 诱导反应, 极性交替, 有向叠加

Abstract:

The ab initio calculations are performed on a series of nonconjugated molecular── alkanes and substituted alkanes, applying the G94W software at the level of HF/6-31 + G basis set and full geometry optimization. The law of alternating polarity in substituted alkanes as in conjugated system has been further identified and discussed via comparison of the atomic charge populations between the alkanes and the substituted alkanes. In particular, the idea of vectorial summation of inductive effects has been presented, and its applications in qualitative analysis of the stabilities of isomers with the same linkages are investigated.

Key words: Ab initio calculation, Alkane substitutes, Inductive effect, Alternating polarity, Vectorial summation