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.