Electronic structure of metal clusters. 6. Photoelectron spectra and molecular orbital calculations of bis(.mu.3-sulfido)- and bis(.mu.3-selenido)nonacarbonyltriosmium
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Gas-phase, ultraviolet photoelectron (PE) spectra and molecular orbital (MO) calculations are reported for Os3(CO)9(μ3-X)2 (X= S, Se). The spectra are similar to that reported for Fe3(CO)9(μ3-S)2 but have increased band definition. The HOMO, a 3c-2e (Os-Os-Os) bond, is dominated by the eg-like orbitals of the Os(CO)3 fragment and contains most of the net metal-metal overlap population. Ionization from this orbital occurs at lower energy than the remaining ionizations. The t2g-like orbitals on the Os(CO)3 fragments make little or no net contribution to Os-X or to Os-Os bonding. The eg-like and, to a lesser extent, the a1-like orbitals on the metal fragments are responsible for nearly all of the Os-Os and Os-X (X = S, Se) bonds in the cluster. © 1988, American Chemical Society. All rights reserved.
author list (cited authors)
Griewe, G. L., & Hall, M. B.