Graph theory in structure–property correlations

被引：0
|
作者：
M. G. Vinogradova
Yu. A. Fedina
Yu. G. Papulov
机构：
[1] Tver’ State University,
来源：
Russian Journal of Physical Chemistry A | 2016年 / 90卷
关键词：
molecular graphs; topological indices; enthalpy of formation; numerical calculations;
D O I：
暂无
中图分类号：
学科分类号：
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：5
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