TRANSITION-METAL POLYHYDRIDE COMPLEXES .5. COMPLEXES WITH A CYCLOPENTADIENYL LIGAND
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Ab initio calculations with effective core potentials have been used to study the relative stabilities of classical and nonclassical isomers of 18-electron polyhydride transition metal complexes with an 5-C5H5 ligand. Systematic calculations on MHnL4-nCp (n= 1-4), where M = Ru, Rh, Os, and Ir and L = PH3 and CO, indicate that most polyhydrides with a cyclopentadienyl ligand adopt classical isomers. The strong -and -donating ability of the Cp ligand increases the transfer of metal d electrons to hydrides and stabilizes the classical isomers. Although the nonclassical form is stabilized by replacing phosphine ligand(s) with -accepting CO ligand(s), the classical form is still preferred for most complexes. 1992, American Chemical Society. All rights reserved.
