A density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of pericyclic insight

Quantum chemical study of thermal decomposition reactions of model nitroethyl carboxylates were studied using various density functional theory levels. It was found that conversion esters into nitroalkenes demean according to one-step mechanism. However, it is not an expected pericyclic mechanism but a one-step two-stage process. Subsequently, nitrous acid extrusion was also analyzed.