ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .3. PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS ON NONACARBONYLTRIS (MU-HYDRIDO) (MU-ALKYLIDYNE)TRIRUTHENIUM
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Gas-phase, ultraviolet photoelectron (PE) spectra and approximate molecular orbital (MO) calculations are reported for the clusters -H)3Ru3(CO)9(3-CX) (X = H, Cl, Br). Comparison of the results with those for Ru3(CO)12 suggests that the Ru-H-Ru interaction is best described as a three-center, two-electron hydrogen bridge without direct Ru-Ru bonds. The Ru-C bonding is best described as an sp-hybridized C, which forms delocalized Ru-C-Ru bonds with the remaining C 2p orbitals. The sp lone pair on the CX moiety is not delocalized onto the cluster and retains considerable C character. In the related Co clusters Co3(CO)9(3-CX) the highest occupied orbital (HOMO) is involved in the Co-Co bonding while in the Ru clusters the HOMO is mainly Ru-C in character. This difference should be reflected in the chemistry of these species. 1982, American Chemical Society. All rights reserved.