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.
*Lecture presented at the 38th IUPAC
Congress/World Chemistry Congress 2001, Brisbane, Australia, 1-6 July
2001. Other presentations are published in
this issue, pp.1033-1145.