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Equalized Electronegativity Based on the Valence Electrons and Its Application
Ya-xin Wu,Chen-zhong Cao*,Hua Yuan
Author NameAffiliationE-mail
Ya-xin Wu School of Chemistry and Chemical Engineering, Central South University, Changsha 410083,ChinaSchool of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China  
Chen-zhong Cao* School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China czcao@hnust.edu.cn 
Hua Yuan School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China  
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.
Key words:  Electronegativity equalization, Valence electrons equilibration method, Molec-ular electronegativity, Group electronegativity, Atomic charge
FundProject:
价电子均衡电负性及其应用
武亚新,曹晨忠*,袁华
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
DOI:10.1088/1674-0068/24/01/31-39
分类号: