Properties of new orthogonal graph theoretical invariants in structure-property correlations

被引：5

作者：

Araujo, O

Morales, DA ^{[1
]}

机构：

[1] Univ Los Andes, Fac Ciencias, Dept Matemat, Merida 5101, Venezuela

[2] Univ Los Andes, Fac Ciencias, Dept Quim, Merida 5101, Venezuela

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 06期

关键词：

D O I：

10.1021/ci970062h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A recently proposed procedure for orthogonalization of graph theoretical invariants, based on Galois theory, is applied to the elucidation of structure-property relations. The properties of the new procedure are described on a correlation of the boiling points versus the new orthogonal graph theoretical invariants for the series of heptane isomers. The differences of this orthogonalization procedure with that of Randic's ire clearly stated.

引用

页码：1031 / 1037

页数：7

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