A NEWLY PROPOSED MOLECULAR TOPOLOGICAL INDEX FOR THE DISCRIMINATION OF CIS/TRANS ISOMERS AND FOR THE STUDIES OF QSAR/QSPR

被引：28

作者：

XU, L

WANG, HY

SU, Q

机构：

[1] Changchun Insititute of Applied Chemistry, Academia Sinica, Changchun

来源：

COMPUTERS & CHEMISTRY | 1992年 / 16卷 / 03期

关键词：

D O I：

10.1016/0097-8485(92)80001-G

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new topological index, the general a(N)-index (GAI), on quantum chemistry, is described in this paper. The GAI can be applied to molecules that contain heteroatoms and multiple bonds, and performs well in distinguishing cis/trans isomers. The relationships between the GAIs and physicochemical properties of olefins and neutral phosphorus compounds were observed with satisfactory results.

引用

页码：187 / 194

页数：8

共 14 条

[1]

[Anonymous], 1976, MOL CONNECTIVITY CHE

[2] HIGHLY DISCRIMINATING DISTANCE-BASED TOPOLOGICAL INDEX [J].