Abstract
The mechanism of the reaction of cyclic esters with amines, providing non-isocyanate urethanes, was studied in terms of DFT by the PBE/TZ2P method using as examples the reactions of ethylene carbonate and propylene carbonate with methylamine. The reaction can proceed through the one- or multistage path involving one or two amine molecules. The second amine molecule plays the role of the catalyst of the process, resulting in a substantial decrease in the activation energy of the reaction.
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