Graph theory in structure-property correlations

被引：2
|
作者：
Vinogradova, M. G. [1 ]
Fedina, Yu. A. [1 ]
Papulov, Yu. G. [1 ]
机构：
[1] Tver State Univ, Tver 170100, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 90卷 / 02期
关键词：
molecular graphs; topological indices; enthalpy of formation; numerical calculations;
D O I：
10.1134/S0036024416020345
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：
The possibilities of the theoretical graph approach to the construction and interpretation of additive schemes for calculation and prediction are discussed. Working formulas are derived for calculating the thermodynamic properties of alkanes and their substitutes. The obtained algorithms are used to calculate thermodynamic properties of chloroalkanes that correspond to experimental values.
引用
收藏
页码：411 / 416
页数：6
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