Enthalpies of formation of polycyclic aromatic hydrocarbons

被引：7
|
作者：
Zauer, E. A. [1 ]
机构：
[1] Volgograd State Tech Univ, Volgograd 400131, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2012年 / 82卷 / 06期
关键词：
THERMODYNAMIC PROPERTIES; THERMOCHEMICAL PROPERTIES; STANDARD ENTHALPIES; COMBUSTION; DERIVATIVES; NAPHTHALENE; HEATS; STRAIN; 2,3-DIMETHYLNAPHTHALENE; 1,8-DIMETHYLNAPHTHALENE;
D O I：
10.1134/S1070363212060175
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Comparison of the experimental enthalpies of formation of 77 polycyclic aromatic hydrocarbons with those calculated by semiempirical quantum-chemical methods showed that the AM1 approximation ensures the best agreement between the experimental and calculated values. The enthalpies of formation of 60 compounds of this series were calculated using the AM1 method and the corresponding linear regression equation.
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页码：1135 / 1144
页数：10
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