Binuclear Cyclopentadienylcobalt Carbonyls: Comparison with Binuclear Iron Carbonyls

摘要: The binuclear cyclopentadienylcobalt carbonyls Cp2Co2(CO)n (n = 3, 2, 1; Cp η5-C5H5) are studied by density functional theory using the B3LYP and BP86 functionals. experimentally known monobridged isomer Cp2Co2(CO)2(μ-CO) tribridged Cp2Co2(μ-CO)3 of Cp2Co2(CO)3 with formal Co−Co single bonds found to be similar in energy, precise relative energies two isomers depending on chosen. For Cp2Co2(CO)2, coaxial Cp2Co2(μ-CO)2 bridging CO groups a CoCo double bond (2.360 A or 2.346 BP86) is lie 38.2 (B3LYP) 34.9 kcal/mol (BP86) below perpendicular ⊥-Cp2Co2(CO)2. Similarly, for Cp2Co2(CO), Cp2Co2(μ-CO) one group Co⋮Co triple (2.021 2.050 9.36 9.62 corresponding ⊥-Cp2Co2(CO). This possible int...