Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (08): 698-703.doi: 10.3866/PKU.WHXB19990807

• ARTICLE • Previous Articles     Next Articles

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

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