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 .
Keywords: Carbene; DFT calculation; Dinitrogen; N-heterocyclic carbene; N2 fixation.
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