Thermal transformations of urea in ethylene glycol: III. Transformation of 2-hydroxyethyl carbamate into ethylene carbonate

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.* For communication II, see [1].