Article ID Journal Published Year Pages File Type
10572662 Inorganica Chimica Acta 2005 11 Pages PDF
Abstract
Density functional theory has been used to explore possible homoleptic binuclear Cr carbonyls Cr2(CO)n (n = 11, 10, 9, and 8) using the pure DFT method BP86 and the hybrid Hartree-Fock DFT method B3LYP. The binuclear Cr2(CO)11 is computed to be thermodynamically unstable with respect to dissociation into mononuclear fragments. Optimized structures with metal-metal multiple bonding are found for Cr2(CO)10 (triplet), Cr2(CO)9, and Cr2(CO)8.
Related Topics
Physical Sciences and Engineering Chemistry Inorganic Chemistry
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