Calculations of the enthalpies of formation of oxygen-containing adamantane derivatives by quantum-chemical methods

被引：0
|
作者：
E. A. Zauer
O. A. Zauer
机构：
[1] Volgograd State Technical University,
来源：
Russian Journal of Physical Chemistry A | 2009年 / 83卷
关键词：
Adamantane; Condensed State; Adamantyl; Adamantane Derivative; Experimental Enthalpy;
D O I：
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中图分类号：
学科分类号：
摘要：
The enthalpies of formation of oxygen-containing adamantane derivatives were calculated using the semiempirical quantum-chemical PM3, MINDO, AM1, and MNDO methods implemented in the MOPAC package. The calculated and experimental values were compared. The best correlation was obtained for AM1 calculations. This method was therefore used to calculate the enthalpies of formation of 20 oxygen-containing adamantane derivatives.
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页码：582 / 586
页数：4
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