带电基团电负性的计算

STUDY ON THE GROUP ELECTRONEGATIVITY V Ⅲ CALCULATION OF THE GROUP ELECTRONEGATIVITY OF CHARGED GROUPS

本文提出一个计算带电基团电负性的方法:X_H=0.18∑niE/∑n式中,X_H 为带电基团电负性;E为带电基团的中心基原子的价层轨道 i 中的单电子结合能;n_i 为基原子的价轨道 i 中的电子占据数;n为本文定义的有效价电子数.利用上式,我们计算了102个带电基团的电负性.这些电负性表现出明显的变化规律,它们能很好地用于非共轭体系,定量地解释有机结构与性能之间的关系.

Based on provious work,the paper supposed a method for calculating the electronegativities of charged groups: X_H=0.18ΣniΣ_(Bi)/Σni in the above formula,X_H stands for the electronegativities of charged groups;ni for the numbers of occupied electrons in the valance shell orbital “i”of radical atom in the charged groups;Ebi is the binding energy of valance orbital “i”;n~* is the numbers of effcetive valance electron of radical atom in the charged group;can be obtained from fol- lowing formula: Σn=n_+0.7n_+[(N+1)/(N+2)]^(0.29)n_+0.31P+0.15[Σ(X_R-X_i)] Used above method.the 102 charged group electronegativities vere calculated.