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Thermal transformations of urea in ethylene glycol: II. Reaction of isocyanic acid with ethylene glycol associates |
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| Authors: | A Ya Samuilov A R Valeev F B Balabanova Ya D Samuilov A I Konovalov |
| 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 |
| Abstract: | The reaction of isocyanic acid with ethylene glycol associates was studied by the B3LYP/6–311++G(df,p) quantum chemical method. The reaction mechanism includes formation of pre- and post-reaction complexes and cyclic asymmetric late transition states. The energy barrier decreases with increase in the degree of association of ethylene glycol. |
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