Methyl transfer reaction between MeI and Ni(PPh2CH2CH2SEt)2 complex. A DFT study

Abstract

Abstract Density functional theory (DFT/BP86) and the Polarizable Continuum Model (PCM/acetonitrile) for solvation have been applied to investigate the methyl transfer reaction from CH 3 I to Ni(PPh 2 CH 2 CH 2 SEt) 2 . Two different mechanisms were considered: S N 2 and radical one. The reaction paths for both examined mechanism were determined, and the geometries of possible substrates and products were compared.