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价电子均衡电负性及其应用
引用本文:武亚新,曹晨忠,袁华.价电子均衡电负性及其应用[J].化学物理学报,2011,24(1):31-39.
作者姓名:武亚新  曹晨忠  袁华
作者单位:中南大学化学化工学院,长沙410083;湖南科技大学化学化工学院,湘潭411201;湖南科技大学化学化工学院,湘潭411201;湖南科技大学化学化工学院,湘潭411201
摘    要:提出一种不同于传统方法的价电子均衡方法来计算均衡电负性,包括分子电负性、基团电负性和原子电荷. 用分子电负性对烷烃和单取代烷烃分子的第一电离能进行关联,用基团电负性对某些分子的1H NMR谱化学位移进行关联,用原子电荷对脂肪族胺、醇和醚分子的气相碱性进行关联. 所得各回归方程均有良好的相关性. 同时还在价电子均衡方法的基础上对Sanderson方法和Bratsch方法进行了修正,用于关联上述各性能,结果表明比相应的原方法更为有效.

关 键 词:电负性均衡,价电子均衡方法,分子电负性,基团电负性,原子电荷
收稿时间:2010/10/24 0:00:00

Equalized Electronegativity Based on the Valence Electrons and Its Application
Ya-xin Wu,Chen-zhong Cao and Hua Yuan.Equalized Electronegativity Based on the Valence Electrons and Its Application[J].Chinese Journal of Chemical Physics,2011,24(1):31-39.
Authors:Ya-xin Wu  Chen-zhong Cao and Hua Yuan
Abstract:We take the contribution of all valence electrons into consideration and propose a new valence electrons equilibration method to calculate the equalized electronegativity including molec-ular electronegativity, group electronegativity, and atomic charge. The ionization potential of alkanes and mono-substituted alkanes, the chemical shift of 1H NMR, and the gas phase proton affinity of aliphatic amines, alcohols, and ethers were estimated. All the expressions have good correlations. Moreover, the Sanderson method and Bratsch method were modified on the basis of the valence electrons equilibration theory. The modified Sanderson method and modified Bratsch method are more effective than their original methods to estimate these properties.
Keywords:Electronegativity equalization  Valence electrons equilibration method  Molec-ular electronegativity  Group electronegativity  Atomic charge
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