Abstract:The geometries and energetics of the trinuclear cyclopentadienylmetal carbonyls Cp 3 M 3 (CO) n (Cp = η 5 -C 5 H 5 ); 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 Cp 3 Co 3 (μ 3 -CO)(μ-CO) 2 and Cp 3 Co 3 (μ-CO) 3 tricarbonyl structures accou… Show more
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