AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES

被引：17

作者：

XIE, Q

SUN, HM

XIE, GR

ZHOU, JJ

机构：

[1] Laboratory of Computer Chemistry, Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing 100080

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 01期

关键词：

D O I：

10.1021/ci00023a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments.

引用

页码：106 / 109

页数：4

共 22 条

[1] A SCALE OF ELECTRONEGATIVITY BASED ON ELECTROSTATIC FORCE [J].