Dinitrogen activation in non-metallic systems has received considerable
attention in recent years. Herein, we
report the theoretical feasibility of N<sub>2</sub>
fixation using aminocarbenes (<b>L</b>) or
their anionic derivatives. The molecular descriptors of <b>L</b> and anionic <b>L</b>‾, which affect the interaction of <b>L</b>
and anionic <b>L</b>‾ with N<sub>2</sub>, 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 <b>L</b>‾ with N<sub>2</sub>.