| 价电子均衡电负性及其应用 |
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| 引用本文： | 曹晨忠,武亚新,袁华.价电子均衡电负性及其应用[J].化学物理学报(中文版),2011,24(1):31-39. |
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| 作者姓名： | 曹晨忠 武亚新 袁华 |
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| 摘 要： |
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| 收稿时间： | 2010-10-24 |
Equalized Electronegativity Based on the Valence Electrons and Its Application |
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| Ya-xin Wu,Chen-zhong Cao,Hua Yuan.Equalized Electronegativity Based on the Valence Electrons and Its Application[J].化学物理学报(中文版),2011,24(1):31-39. |
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| Authors: | Ya-xin Wu Chen-zhong Cao Hua Yuan |
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| Affiliation: | 1.School of Chemistry and Chemical Engineering, Central South University, Changsha 410083,China;School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China2.School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China |
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| 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. |
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| Keywords: | Electronegativity equalization Valence electrons equilibration method Molec-ular electronegativity Group electronegativity Atomic charge |
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