A complex of an N-heterocyclic carbene IBu (1,3-di-tert-butylimidazolin-2-ylidene) and aluminum hydride was observed to isomerize into an abnormal carbene complex aIBu·AlH (aIBu = 1,3-di-tert-butylimidazolin-4-ylidene) in a polar solvent, and, for the first time, in the solid state. IBu·AlH and aIBu·AlH were structurally characterized by single crystal X-ray diffraction analysis. NMR studies and DFT computations indicate that the polarity of the solvent promotes the isomerization process. The possible pathways for the isomerization are discussed on the basis of the DFT computational studies.
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