Citation: CAO Chen-Zhong, LIU Jin-Ling. Correlation between the Ionization Potential and Enthalpy of Formation for Alkanes[J]. Acta Physico-Chimica Sinica, 2007, 23(06): 955-958. doi: 10.3866/PKU.WHXB20070632
烷烃电离能和生成焓的相关性
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.
English
Correlation between the Ionization Potential and Enthalpy of Formation for Alkanes
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 od 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.
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