CHARGE INDEXES - NEW TOPOLOGICAL DESCRIPTORS

被引：314

作者：

GALVEZ, J

GARCIA, R

SALABERT, MT

SOLER, R

机构：

[1] Unit Research into Molecular Connectivity and Drug Design, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Valencia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 03期

关键词：

D O I：

10.1021/ci00019a008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

New topological descriptors, namely ''charge indexes'', are presented in this paper. Their ability for the description of the molecular charge distribution is established by correlating them with the dipole moment of a heterogeneous set of hydrocarbons, as well as with the boiling temperature of alkanes and alcohols and the vaporization enthalpy of alkanes. Moreover, it is clearly demonstrated that this ability is higher than that shown by the chi connectivity and Wiener indexes.

引用

页码：520 / 525

页数：6

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