期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 770, 期 -, 页码 130-135出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2014.08.015
关键词
DFT; Nickel; Reductive cross-coupling; Single electron transfer; Mechanism
资金
- Shanghai Higher Education Connotation Construction 085 Project Materials Genome Engineering Funding [B.58-B111-12-101, B.58-B111-12-103]
Ni-catalyzed reductive cross-coupling reactions of electrophilic regents provide an important method to form C-C bonds. The present study explored several single electron transfer mechanisms for Ni-catalyzed reductive cross-coupling of aryl bromide and secondary alkyl bromide using Density Functional Theory (DFT) calculations. The results showed that two of the proposed mechanisms were feasible. One was a six-step catalytic cycle including oxidative addition, reduction, radical production, radical addition, reductive elimination and catalyst regeneration. The other was a five-step mechanism involving radical production, reduction, oxidative addition, radical addition, and reductive elimination. The rate-limiting step for both mechanisms was the radical addition step with the energy barrier of 10.42 kcal/mol. All DFT calculations were implemented in the gas phase. (C) 2014 Elsevier B. V. All rights reserved.
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