Quantum-chemical study on thermal transformations of urea in ethylene glycol |
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| Authors: | A Ya Samuilov A R Valeev F B Balabanova Ya D Samuilov A I Konovalov |
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| Institution: | 1. Kazan National Research Technological University, ul. K. Marksa 68, Kazan, 420015, Tatarstan, Russia
2. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences, ul. Arbuzova 8, Kazan, 420088, Tatarstan, Russia
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| Abstract: | 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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