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Dr. Laura Orian, Prof. Dr. Marcel Swart and Prof. Dr. F. Matthias Bickelhaupt Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization ChemPhysChem 15

Version of Record online: 22 NOV 2013 | DOI: 10.1002/cphc.201300934

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Caution, wet ligand! An alternative mechanism for acetylene [2+2+2] cyclotrimerization to benzene catalyzed by RhI half-metallocenes is proposed (see figure), based on an extensive computational exploration and electronic structure analyses. The mechanism explains the experimentally observed indenyl effect in terms of a more facile slippage of [RhI] on the indenyl versus cyclopentadienyl ligand.

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