Quantum-chemical study on thermal transformations of urea in ethylene glycol

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 Research Center
[2] Russian Academy of Sciences,undefined
来源：
Russian Journal of Organic Chemistry | 2013年 / 49卷
关键词：
Dimer Versus; Ethylene Carbonate; HNCO; Thermal Transformation; Cyanic Acid;
D O I：
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中图分类号：
学科分类号：
摘要：
Thermal decomposition of urea in ethylene glycol with formation of isocyanic acid and ammonia was studied at the B3LYP/6-311++G(df,p) level of theory. The decomposition process is efficiently catalyzed by monomeric and dimeric forms of ethylene glycol. Ethylene glycol dimer formed via intermolecular hydrogen bonding is a stronger acid than the monomeric species, which is responsible for the higher catalytic activity of the former. Ethylene glycol associates efficiently catalyze addition of ammonium to isocyanic acid in the synthesis of ethylene carbonate.
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页码：28 / 33
页数：5
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