Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10572662 | Inorganica Chimica Acta | 2005 | 11 Pages |
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
Authors
R. Bruce King, Yaoming Xie, H.F. Schaefer, Nancy Richardson, Se Li,