Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies

Abstract

Cobalamins, cobalt glyoximate complexes and nickel complexes with Triphos (bis(diphenylphosphinoethyl)phenylphosphine) and PPh 2 CH 2 CH 2 SEt ligands were studied with the DFT/BP86 method in connection with methyl transfer reactions. Geometries, methyl binding energies and redox potentials were determined for the studied complexes. Three-and fourcoordinate structures were considered for nickel complex with PPh 2 CH 2 CH 2 SEt ligand, whereas four-and five-coordinate for its methyl derivative. On the basis of calculations, the possible mechanism of methyl transfer reaction between cobalt and nickel complexes was considered.

Synthesis, Infrared Spectroscopic Characterization and Antimicrobial Studies of Co(III) Dimethylglyoximato Complexes with Aniline and Aniline-derived Axial Ligands

“…Coordination compounds occur both naturally and synthetically. Vitamin B 12 , haemoglobin as well as chlorophyll are among the naturally occurring coordination compounds that are biologically vital (Sitek et al, 2019;Islam et al, 2021). They are also found in nature as minerals (Shamim et al, 2004).…”