物理化学学报 >> 2007, Vol. 23 >> Issue (06): 955-958.doi: 10.3866/PKU.WHXB20070632

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烷烃电离能和生成焓的相关性

曹晨忠; 刘金玲   

  1. 湖南科技大学化学化工学院, 湖南 湘潭 411201

  • 收稿日期:2006-12-15 修回日期:2007-01-27 发布日期:2007-06-04
  • 通讯作者: 曹晨忠 E-mail:czcao@hnust.edu.cn

Correlation between the Ionization Potential and Enthalpy of Formation for Alkanes

CAO Chen-Zhong; LIU Jin-Ling   

  1. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, Hunan Province, P. R. China

  • Received:2006-12-15 Revised:2007-01-27 Published:2007-06-04
  • Contact: CAO Chen-Zhong E-mail:czcao@hnust.edu.cn

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摘要：

根据化合物形成过程中价电子能量变化与生成焓之间的关系, 推导出烷烃的生成焓和电离能之间的关系. 以21个烷烃化合物为模型将实验测定的电离能与标准生成焓进行直接关联, 证实了模型方程的适用性, 所得回归方程的相关系数达到0.9999, 估算值与实验值之间的标准偏差仅为0.03 eV. 同时还利用实验测定的标准生成焓对一系列烷烃的电离能作了预测.

关键词: 烷烃, 价电子能, 生成焓, 电离能, 极化效应

Abstract:

Correlation equation between the enthalpy of formation and the ionization potential was deduced for alkanes, based on the relationship between the heat of formation and the valence electronic energy change in the formation of a compound from its component atoms, and the relationship between the first ionization potential and the average valence electronic energy. The proposed correlation model was confirmed by taking 21 alkanes as model compounds and correlating their experimental ionization potentials to their standard enthalpies of formation, in which the expression with good correlation (correlation coefficient R is 0.9999) and lower error (standard derivation is 0.03 eV) was obtained. Using the obtained correlation expression, the ionization potentials of a set of alkanes were predicted with their experimental enthalpies of formation.

Key words: Alkane, Energy of valence electron, Enthalpy of formation, Ionization potential, Polarizability effect