Abstract
Molecular mechanics calculations on the proposed cobaltacycle intermediates of the Pauson-Khand bicyclization of substituted 6-heptenynes are reported, providing the first theoretical evidence supporting the currently accepted mechanism for the Pauson-Khand reaction. In all instances, the experimentally observed configuration of the predominant bicyclo[3.3.0]oct-1-en-3-one product can be correlated with that of the most stable putative product-determining cobaltacycle, which contains a trans-fused five-membered ring Co-metallocycle.
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