Equalized Electronegativity Based on the Valence Electrons and Its Application
- Received Date: 2010-10-24
- Electronegativity equalization, Valence electrons equilibration method, Molec-ular electronegativity, Group electronegativity, Atomic charge
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.
|Citation:||Ya-xin Wu, Chen-zhong Cao, Hua Yuan. Equalized Electronegativity Based on the Valence Electrons and Its Application[J]. Chinese Journal of Chemical Physics , 2011, 24(1): 31-39. doi: 10.1088/1674-0068/24/01/31-39|