Theoretical Assessment of Dinitrogen Fixation on Carbon Atom
SCIE
SCOPUS
- Title
- Theoretical Assessment of Dinitrogen Fixation on Carbon Atom
- Authors
- HAYOUNG, SONG; Lee, E.
- Date Issued
- 2021-09
- Publisher
- Wiley - V C H Verlag GmbbH & Co.
- Abstract
- Dinitrogen activation in non-metallic systems has received considerable attention in recent years. Herein, we report the theoretical feasibility of N-2 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 N-2, 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 N-2.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/113128
- DOI
- 10.1002/asia.202100567
- ISSN
- 1861-4728
- Article Type
- Article
- Citation
- Chemistry - An Asian Journal, vol. 16, no. 17, page. 2421 - 2425, 2021-09
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