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Theoretical studies on copper-catalyzed arylation of nitrogen heterocycles from benzenediazonium acetate under ligand-free conditions.
- Source :
-
Journal of Organometallic Chemistry . Jun2018, Vol. 864, p50-57. 8p. - Publication Year :
- 2018
-
Abstract
- The density functional theory (DFT) method was used to investigate the mechanism of ligand-free copper-catalyzed arylation of nitrogen heterocycles from benzenediazonium acetate. Two possible mechanisms, single electron transfer and oxidative addition/reductive elimination reaction mechanism were investigated for two possible Cu(I) complexes in the reaction solution. Complex 1 has an acetate and a pyrazole ligand coordinated to Cu(I), and complex 2 has two pyrazole ligands coordinated to Cu(I). Both Cu(I) complexes have sufficiently low activation energy barriers for oxidative addition/reductive elimination reactions. Activation energy barrier for single electron transfer reaction is significantly higher than oxidative addition/reductive elimination reaction. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0022328X
- Volume :
- 864
- Database :
- Academic Search Index
- Journal :
- Journal of Organometallic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 129520980
- Full Text :
- https://doi.org/10.1016/j.jorganchem.2018.01.006