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Overall ten ionic [Au(NHC)(Py)][PF6]‐ and [Au2(NHC)2(Py)2][PF6]2‐type complexes [NHC = N,N′‐dialkylbenzimidazol‐2‐ylidene, denoted as R2‐bimy with alkyl (R) being methyl (Me) or ethyl (Et), and Py = 4‐substituted pyridine or 4,4′‐bipyridine] have been prepared by incorporating various Pys into the AuI‐NHC core with Au(NHC)Cl as starting material. Their crystal structures characterized by X‐ray diffraction indicate a linearly coordinated AuI center and exhibit secondary forces such as Au···Au, Au···π, or π···π interactions. The luminescent properties of these compounds were studied in the solid state. Density‐functional theory calculations on [Au(Me2‐bimy)(4‐dmapy)][PF6] [4‐dmapy = 4‐(dimethylamino)pyridine] predict the lowest electronic transition with nonzero oscillator strength is the fourth HOMO–LUMO transition. Whereas the fourth HOMO is mainly associated with the Py ligands, the LUMO is predominantly aurophilic. Four AuI‐NHC compounds were examined for their catalytic activity towards the oxidation of benzyl alcohol to aldehyde, in which the starting material [Au(Et2‐bimy)Cl] gave the highest yield. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

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