The E-state as an extended free valence

被引：39

作者：

Kier, LB ^{[1
]}

Hall, LH ^{[1
]}

机构：

[1] EASTERN NAZARENE COLL,DEPT CHEM,QUINCY,MA 02170

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1997年 / 37卷 / 03期

关键词：

D O I：

10.1021/ci970002b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The relationship between the electrotopological state index (E-state) and the molecular orbital based index of free valence is examined. The dependence of both on electronegativity and topology are developed from comparative values. Calculations of both indices for a diverse set of conjugated carbons reveal a significant correlation. Since the E-state index is calculated for heteroatoms and all sigma bonded atoms, it represents an extention of the concept of free valence applied to all atoms in a molecule.

引用

页码：548 / 552

页数：5