DFT study of the decomposition reactions of nitroethyl benzoates catalyzed by the 1,3-dimethylimidazolium cation

Abstract

DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the presence of 1,3-dimethylimidazolium cation takes place much faster than in the case of the non-catalyzed process. Additionally, our calculations suggest one-step polar mechanism of title reactions.

Keywords

• Thermal elimination
• Quantum chemical study
• Nitroalkenes