Theoretical Assessment of Dinitrogen Fixation on Carbon Atom

Dinitrogen activation in non-metallic systems has received considerable attention in recent years. Herein, we report the theoretical feasibility of N₂ fixation using aminocarbenes (L) or their anionic derivatives. The molecular descriptors of L and anionic L^- , which affect the interaction of L and anionic L^- with N₂ , were identified through multiple linear regression analysis. Additionally, the electron flow during C-N bond formation was confirmed by performing intrinsic reaction coordination calculations with intrinsic bond orbital analysis for the reaction of anionic L^- with N₂ .