物理化学学报 >> 2000, Vol. 16 >> Issue (02): 133-137.doi: 10.3866/PKU.WHXB20000208

研究论文 上一篇    下一篇

计算烷烃异构体生成焓的新方法

郑康成, 匡代彬, 云逢存, 何峰   

  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:1999-05-28 修回日期:1999-07-26 发布日期:2000-02-15
  • 通讯作者: 郑康成

New Method for Calculating the Standard Enthalpies of Fomation of Alkane Isomers

Zheng Kang-Cheng, Kuang Dai-Bin, Yun Feng-Cun, He Feng   

  1. School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275|Section of Chemistry,Zhongshan Medical University,Guangzhou 510089
  • Received:1999-05-28 Revised:1999-07-26 Published:2000-02-15
  • Contact: Zheng Kang-Cheng

摘要:

基于作者提出的诱导极性叠加原理 ,设计了包括与诱导极性叠加总量相关的能量项的烷烃异构体的标准生成焓估算的新方法.与前人方法比较 ,它具有较高的计算精度、较少的参数 ,各参数物理意义明确 ,而且理论上可以推广到含多种杂原子的衍生物的标准生成焓的计算.

关键词: 诱导效应, 诱导极性叠加, 烷烃异构体, 标准生成焓

Abstract:

Based on the principle of the sum of inductive polarity vectors proposed by us, we have designed a new method containing an energy term associated with the sum of inductive polarity vectors for the calculations of the standard enthalpies of formation. Compared with other methods, the new method has a higher calculation accuracy, it contains less calculation parameters, every term has a definite physical meaning. It can also be extended to calculate theoretically the standard enthalpies of fomation of alkane derivatives with some hetero atoms on a carbon atom.

Key words: Inductive effect, Sum of inductive polarities, Alkane isomer, Standard enthalpy of formation