Decomposition of N,O-dimethylcarbamate to methyl isocyanate: A DFT study

Abstract

The non-catalytic and catalyzed by phenol and zinc methoxide decomposition of N,O-dimethylcarbamate to methyl isocyanate and methanol was studied by B3LYP/6–311++G(df,p) and PBE0/6–311++G(df,p) methods. Non-catalytic transformation has a large activation barrier and is therefore not feasible. Catalysis with phenol slightly reduces the activation barrier. The non-catalytic and phenol-catalyzed reactions are single-step. Zinc methoxide-catalyzed reaction proceeds through two stages. The greatest decrease in the activation barrier is observed in the case of zinc methoxide-catalyzed reaction.