Theoretical studies on copper-catalyzed arylation of nitrogen heterocycles from benzenediazonium acetate under ligand-free conditions

Publication date: Available online 10 January 2018 Source:Journal of Organometallic Chemistry Author(s): Khalil Ahmad, Chun-Ran Chang, Jun Li 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. Graphical abstract
Source: Journal of Organometallic Chemistry - Category: Chemistry Source Type: research
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