Quantum-chemical study of thermodynamics of ethylene carbonate reactions with methanol

被引：0
|
作者：
A. Ya. Samuilov
A. R. Valeev
F. B. Balabanova
Ya. D. Samuilov
A. I. Konovalov
机构：
[1] Kazan National Research Technological University,Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center
[2] Russian Academy of Sciences,undefined
来源：
Russian Journal of General Chemistry | 2013年 / 83卷
关键词：
Equilibrium Constant; General Chemistry; Target Product; Ethylene Carbonate; Dimethyl Carbonate;
D O I：
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学科分类号：
摘要：
Thermodynamic parameters of the major and side reactions in the course of dimethyl carbonate formation from ethylene carbonate and methanol have been determined by means of the B3LYP/6-311++G(df,p) quantum-chemical method. Enthalpy and entropy of the reactions have increased with enhanced association of the alcohols. Temperature dependences of the equilibrium constants have been determined. Technological conditions of dimethyl carbonate production via ethylene carbonate methanolysis have been elaborated.
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页码：1840 / 1843
页数：3
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