Insight into the Reactivity of Olefins in the Pauson−Khand Reaction

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Abstract

The reactivity of different Co(2)(CO)(6)-acetylene complexes in the Pauson-Khand reaction is strongly dependent on the nature of the olefin. Theoretical calculations at both the DFT and ONIOM levels are concordant with experimental observations and suggest how the olefin-cobalt interactions in the complex could have a major effect on the relative reactivity of the olefins. This study rationalizes for the first time the experimentally observed reactivity differences of cyclohexene, cyclopentene, and norbornene.

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