Pure Appl. Chem., 2001, Vol. 73, No. 7, pp. 1059-1073
http://dx.doi.org/10.1351/pac200173071059
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?
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 metalÂmetal multiple bonds, four-electron bridging carbonyl groups, and metal electronic configurations less than 18 electrons.