Mechanism of Methyl Transfer Reaction between CH 3 Co(dmgBF 2 ) 2 py and PPh 3 Ni(Triphos).

DFT calculations were performed for the methyl group transfer reaction between CH 3 Co (dmgBF 2 )py and PPh 3 Ni(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.