Abstract
The density functional theory (DFT) method was used to investigate the mechanism of N-arylation of nitrogen heterocycles with aryl halides catalyzed by CoCl2·6H2O in the presence of different chelating ligands. Cobalt complexes of N, Nˊ-dimethylethenediamine ligand were selected as model catalytic system. Calculations were carried out for single electron transfer, oxidative addition/reductive elimination, iodine atom transfer and σ-bond metathesis mechanism for different possible intermediate cobalt complexes in the reaction solution. According to calculation results, the single electron transfer mechanism has the lowest activation energy (23.3 kcal/mol) for the C-N coupling reaction. Iodine atom transfer mechanism shows 25.6 kcal/mol activation energy for the reaction. Activation energy for oxidative addition/reductive elimination (49.2 kcal/mol) and σ-bond metathesis mechanism (45.5 kcal/mol) is very high under the given experimental conditions.
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