物理化学学报 >> 2001, Vol. 17 >> Issue (05): 448-452.doi: 10.3866/PKU.WHXB20010514

研究论文 上一篇    下一篇

计算多氯代烷烃异构体生成焓的新方法

郑康成;张仲钦;沈勇;云逢存   

  1. 中山大学化学与化学工程学院, 广州 510275
  • 收稿日期:2000-02-21 修回日期:2000-05-07 发布日期:2001-05-15
  • 通讯作者: 郑康成 E-mail:ceszkc@zsu.edu.cn

New Scheme for Calculating the Standard Enthalpies of Formation of Polychloroalkanes

Zheng Kang-Cheng;Zhang Zhong-Qin;Shen Yong;Yun Feng-Cun   

  1. School of Chemistry and Chemical Engineering, Zhongshan University,Guangzhou 510275
  • Received:2000-02-21 Revised:2000-05-07 Published:2001-05-15
  • Contact: Zheng Kang-Cheng E-mail:ceszkc@zsu.edu.cn

摘要: 在我们提出诱导极性叠加原理并用以解释同分异构体稳定性及设计烷烃异构体标准生成焓计算新方法的基础上,进一步设计了含多个杂原子体系的取代烷烃——氯代烷烃异构体生成焓的五参数的新方法.与目前应用较广的九参数的基团加和法相比,计算精度高、预报性好,其预报的均方根误差、平均误差比实验数据的相应偏差还要小.而且,特别重要的是,由于所用的参数少,它在理论上可以推广到含各种杂原子或基团以及多种杂原子或基团共存的化合物生成焓的计算.

关键词: 标准生成焓, 诱导极性叠加, 氯代烷烃

Abstract: Based on the principle of the sum of inducted polarity vectors proposed by us and its successful applications in explanations of the stabilities of isomers and design of a new scheme for calculation of the enthalpies of formation of alkanes, we have designed a new scheme with 5 parameters for the calculation of the standard enthalpies of formation of polychloroalkanes. Compared with the Group Additivity Scheme with 9 parameters, this new scheme has a higher calculation accuracy(its prediction errors are even lower than the experimental deviations). This new scheme contains less parameters and thus can be extended to calculate theoretically the standard enthalpies of formation of alkane derivatives with some different hetero atoms on a carbon atom.

Key words: Standard enthalpy of formation, Sum of inducted polarities, Polychloro