ON THE GEOMETRIC-DISTANCE MATRIX AND THE CORRESPONDING STRUCTURAL-INVARIANTS OF MOLECULAR-SYSTEMS

被引：43

作者：

NIKOLIC, S

TRINAJSTIC, N

MIHALIC, Z

CARTER, S

机构：

[1] UNIV ZAGREB, FAC NAT SCI & MATH, YU-41000 ZAGREB, Croatia, YUOGOSLAVIA

[2] UNIV READING, DEPT CHEM, READING RG6 2AD, BERKS, ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 179卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)90285-H

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A recently introduced concept of the geometric-distance polynominal by Balasubramanian is used for differentiating conformational isomers. Related geometry-dependent invariants (the spectrum of the geometric-distance matrix and the three-dimensional Wiener number) are also used for the same purpose. The geometric-distance matrix is computed by means of a molecular-mechanics method, and its characteristic polynominal by a modified Le Verrier-Fadeev-Frame-Balasubramanian method.

引用

页码：21 / 28

页数：8

共 35 条

[1]

BALABAN AT, 1976, REV ROUM CHIM, V21, P1049

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