Abstract
The isomerism of Cp-containing transition metal η3-allyl complexes has been investigated with the aid of density functional theory calculations. The effect of ligands and numbers of metal d electrons on the isomerism has been examined and discussed in detail. Our studies show that d6-CpML(η3-allyl) (L = CO, PR3, N⋮CR, alkyl, hydride, halides) complexes preferentially adopt exo structural isomers in which the central allylic hydrogen (or substituent) of the η3-allyl ligand points toward the Cp ring. However, when L = η2-olefin, an endo form is preferred. For d4-CpML2(η3-allyl) (L ≠ CO) complexes, endo isomers are preferred. When L = CO, endo and exo isomers have comparable stability. Orbital interaction models have been proposed to explain the different isomerism behaviors of the complexes.
Published Version
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