A. Samuilov, A. Valeev, F. B. Balabanova
Jul 15, 2015
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Journal
Russian Journal of Organic Chemistry
Abstract
The mechanism of transformation of 2-hydroxyethyl carbamate into ethylene carbonate was studied at the DFT B3LYP and M06 levels of theory. The reactions proceed through pre- and post-reaction complexes and cyclic transition states. The free energy barrier decreases when ethylene glycol molecule or zinc oxide is involved.