We report the electronic structure and diverse applications of a highly luminescent ionic transition metal complex, [Ir(dF(CF 3 )ppy) 2 (dtbbpy)](PF 6 ) (where dF(CF 3 )ppy ) 2-(2,4-difluorophenyl)-5-trifluoromethylpyridine and dtbbpy ) 4,4′-di-tert-butyl-2,2′-dipyridyl). The large HOMO-LUMO gap (∆E ) 3.06 V) enabled high-energy electroluminescence from the complex. Single-layer devices were fabricated and found to emit blue-green light (500 nm). The strong reducing strength of the excited state (E* ox ) 1.21 V) enabled effective catalysis of the photoinduced reduction of H 2 O to H 2 . It was found that the relative quantum yield of hydrogen was over an order of magnitude improved from the standard photosensitizer Ru(dmphen) 3 2+ (dmphen ) 4,7-dimethyl-1,10-phenanthroline).

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A method for accelerating the discovery of ionic luminophores using combinatorial techniques is reported. The photophysical properties of the resulting transition-metal-based chromophores were compared against a series of analogous, traditionally prepared species. The strong overlap between these two sets confirms the identity of the parallel synthesis products and supports the truthfulness of the combinatorial results. Further support for the combinatorial method comes from the adherence of these complexes to the energy gap law. The relationship between the structure of a complex and its photophysical properties was also considered, and static DFT calculations were used to assess whether it is feasible to predict the luminescent behavior of novel materials.