Abstract

Acceptorless dehydrogenation of 1‐phenylethanol to acetophenone catalyzed by OH‐functionalized N‐heterocyclic carbene Cp*Ir(NHC) complexes under base‐free condition as well as under the promotion of protic co‐solvent tBuOH were investigated using density functional theory including solvation and van der Waals dispersion corrections. The first step is the 1‐phenylethanol dehydrogenation, which is more favored via an inner‐sphere over an outer‐sphere mechanism. The second step is H2 formation from Ir–H and O–H functionalities, which is the rate‐determining step, in agreement with the observed kinetic isotopic effect. The protic co‐solvent and 1‐phenylethanol act as a shuttle for proton transfer for the formation of H2.

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