The cheletropic elimination process of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide (C4H6N2) has been studied computationally using density functional theory, along with the M06-2x/aug-cc-pVTZ level of theory. The calculated energy profile has been supplemented with calculations of kinetic rate constants using transition state theory (TST) and statistical RiceRamspergerKasselMarcus (RRKM) theory. This Bonding changes along the reaction coordinate have been studied using bonding evolution theory. Electron localization function topological analysis reveals that the cheletropic elimination is characterized topologically by four successive structural stability domains (SSDs). Breaking of CN bonds (Rx=0.1992 amu 1/2 Bohr) and the other selected points separating the SSDs along the reaction coordinate occur in the vicinity of the transition state.

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