Unraveling the Major Differences between the Trinuclear Cyclopentadienylmetal Carbonyl Chemistry of Cobalt and That of Nickel-A Theoretical Study.

ABSTRACT: The geometries and energetics of the trinuclear cyclopentadienylmetal carbonyls Cp₃M₃(CO)_n (Cp = η⁵-C₅H₅); M = Co, Ni; n = 3, 2, 1, 0) have been investigated by density functional theory. The cobalt and nickel systems are found to be rather different owing to the different electronic configurations of the metal atoms. For cobalt, the small calculated energy separation of 5.0 kcal/mol between the two lowest-energy singlet Cp₃Co₃(μ₃-CO)(μ-CO)₂ and Cp₃Co₃(μ-CO)₃ tricarbonyl structures accounts for the experimental results of both isomers as stable species that can be isolated and structurally characterized by X-ray crystallography. The co

SUBMITTER: Lin Y 

PROVIDER: S-EPMC10357559 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature