A dramatic change of kinetic conditions and molecular mechanism of decomposition processes of nitroalkyl carboxylates catalyzed by ethylammonium cations

•Nitroalkyl esters decomposition process.•Nitroalkene synthesis.•New insight into reaction mechanism.

DFT calculations at different theory levels, indicate consistently, that in the presence of ethylammonium cation, a nitroethyl benzoates decomposition process is expected to take place much faster than under “conventional” (non-catalyzed) conditions. The one-step mechanism being replaced by a two-step mechanism involving a zwitterionic intermediate.

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