Structural data have been obtained for the photosensitizer bis[(4,4‘-carboxy-2,2‘-bipyridine)(thiocyanato)]ruthenium(II) (1) via X-ray diffraction analysis. Crystals of 1 are triclinic, a = 11.4663(4) Å, b = 12.5897(5) Å, c = 18.9329(7) Å, α = 75.238(2)°, β = 89.611(2)°, γ = 66.446(2)°, space group P1̄, Z = 2, refinement to R = 0.0809, R w = 0.0950 for 4045 observed reflections. Structural models of sensitizer molecules anchoring to the TiO2 anatase surface and models of close-packed sensitizer monolayers with different anchoring types have been built by using experimental geometry of known organic Ti complexes and the X-ray structure of sensitizer 1. On the basis of a simple one-dimensional tight-binding model, it was suggested that possible modifications of TiO2/sensitizer interface could enhance interfacial transparency for injected electrons.

An X-ray crystal study of the new`black dye' sensitizer tri(thiocyanato)(4,4',4@-tricarboxy-2,2':6',2@-terpyridine)ruthenium(II) is reported. In the crystal, strong hydrogen bonds form chains of ruthenium complex dianions with the OÁÁÁO distances of 2.48±2.54 A Ê . From the molecular geometry of the dianions, structural models of their close packing on the (101) and (001) crystal surfaces of TiO 2 (anatase) have been built. The maximum possible density of molecular packing noticeably exceeds the experimental value. The hydrogen bonding between the anions in monolayers, located on the TiO 2 surface, is discussed.

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