期刊
STRUCTURAL CHEMISTRY
卷 30, 期 5, 页码 1957-1970出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-019-01384-z
关键词
Nickel complexes; Cobalt complexes; DFT; Redox potentials; Methyl transfer
资金
- Wroclaw Centre for Networking and Supercomputing, WCSS, Wroclaw, Poland [18]
Cobalamins, cobalt glyoximate complexes and nickel complexes with Triphos (bis(diphenylphosphinoethyl)phenylphosphine) and PPh2CH2CH2SEt 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 four-coordinate structures were considered for nickel complex with PPh2CH2CH2SEt 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.
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