Abstract
One of the most valuable reactions in organometallic chemistry is the coupling of the Fischer carbene complexes with alkynes to furnish five or six membered rings among other products. However, the mechanism of the reaction is still controversial due to its complexity. In this work, a plausible mechanistic pathway of the annulation reaction between the [(CO)5W=C(OMe)Ph] and PhC≡CPh was investigated with the meta-GGA exchange-correlation functionals TPSS-D3(BJ) and a def2-TZVP basis set to examine two possible mechanistic pathways that lead to the five and six membered aromatic rings, respectively. It was found that the minimum energy pathway leads to the cyclopentannulation product rather than a phenol in accordance with the experiment.
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