Theoretical Assessment of Dinitrogen Fixation on Carbon Atom

26 May 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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

Dinitrogen
Dinitrogen Fixation
Carbene
N-heterocyclic carbene

Supplementary materials

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Theoretical Assessment of Dinitrogen Fixation on Carbon Atom-SI
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