Investigating the Mechanism of Ni-Catalyzed Coupling of Photoredox-Generated Alkyl Radicals and Aryl Bromides: A Computational Study.
Int J Mol Sci
; 24(11)2023 May 23.
Article
in En
| MEDLINE
| ID: mdl-37298098
ABSTRACT
Photoredox catalysis has emerged as an alternative to classical cross-coupling reactions, promoting new reactivities. Recently, the use of widely abundant alcohols and aryl bromides as coupling reagents was demonstrated to promote efficient coupling through the Ir/Ni dual photoredox catalytic cycle. However, the mechanism underlying this transformation is still unexplored, and here we report a comprehensive computational study of the catalytic cycle. We have shown that nickel catalysts can promote this reactivity very efficiently through DFT calculations. Two different mechanistic scenarios were explored, suggesting that two catalytic cycles operate simultaneously depending on the concentration of the alkyl radical.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Bromides
/
Nickel
Language:
En
Journal:
Int J Mol Sci
Year:
2023
Document type:
Article
Affiliation country: