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

Density functional theory (DFT/BP86) and the Polarizable Continuum Model (PCM/acetonitrile) for solvation have been applied to investigate the methyl transfer reaction from CH3I to Ni(PPh2CH2CH2SEt)2. Two different mechanisms were considered: SN2 and radical one. The reaction paths for both examined mechanism were determined, and the geometries of possible substrates and products were compared.

Graphical abstractDensity functional theory with the nonhybrid BP86 functional and the polarized continuum model for solvation have been applied to investigate the methyl transfer reaction from CH3I to Ni(PPh2CH2CH2SEt)2. Two different mechanisms were considered: SN2 and radical one. Computational study has shown that the reaction proceeds in accordance with SN2 mechanism.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Two different mechanisms of reaction are studied: SN2 and radical one. ► The reaction paths for both mechanisms were determined with the DFT/BP86 method. ► Results show that the reaction of Ni(PS)2 with CH3I can be described as SN2 type.