The quantum-chemical determination of group contributions to the thermodynamic properties of organophosphorus compounds

被引：0
作者：
O. V. Dorofeeva
O. N. Ryzhova
N. F. Moiseeva
机构：
[1] Moscow State University,Faculty of Chemistry
来源：
Russian Journal of Physical Chemistry A, Focus on Chemistry | 2008年 / 82卷
关键词：
Entropy; Enthalpy; Heat Capacity; Thermodynamic Property; Group Contribution;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The enthalpies of formation, entropies, and heat capacities of 95 organophosphorus derivatives calculated by nonempirical quantum-chemical methods were used to develop the additive method for estimating the thermodynamic properties of these compounds. 86 group contribution values were obtained for estimating the thermodynamic properties of diverse organic derivatives of phosphorus in the oxidation states 3 and 5 (three-and four-coordinate phosphorus atoms).
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页码：933 / 937
页数：4
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