Mechanism of Methyl Transfer Reaction between CH₃Co(dmgBF₂)₂py and PPh₃Ni(Triphos)

Abstract

DFT calculations were performed for the methyl group transfer reaction between CH3Co (dmgBF2)py and PPh3Ni(Triphos). The reaction mechanism and its energetics were investigated. This reaction is relevant to the catalytic mechanism of the enzyme acetyl coenzyme A synthase. BP86 and PBE functionals and dispersion corrections were used. It was found that intermolecular interactions are very important for this reaction. The influence of the solvent on the reaction was studied.

Keywords

• cobalt complex
• nickel complex
• methyl transfer
• DFT
• dispersion correction