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Pure Appl. Chem., 2001, Vol. 73, No. 7, pp. 1059-1073

Unsaturated binuclear homoleptic metal carbonyls M2(CO)x (M = Fe, Co, Ni; x = 5, 6, 7, 8). Are multiple bonds between transition metals possible for these molecules?

Henry F. Schaefer, III and R. Bruce King

Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602

Abstract: Modern density functional methods, which yield geometrical parameters and energies close to experimental values for known metal carbonyls such as Fe(CO)5 and Fe2(CO)9, have been extended to unsaturated binary binuclear metal carbonyls. Novel optimized structures have been discovered containing metal­metal multiple bonds, four-electron bridging carbonyl groups, and metal electronic configurations less than 18 electrons.