Synthesis, crystal structure, luminescence property and DFT calculations of a new coordination compound containing 8-aminoquinoline ligand

A new luminescent compound, Zn(8-aminoql)(2)(SCN)(2) (1, 8-aminoql = 8-amino quinoline), has been synthesized and its structure was characterized by IR, elemental analysis and X-ray single-crystal diffraction. Compound 1 belongs to the orthorhombic system, space group Pbca with a = 8.503(2), b = 14.427(4), c = 31.922(8) angstrom, V = 3916.0(18) angstrom(3), Z = 8, C20H16N6S2Zn, M-r = 469.88, D-c = 1.594 Mg/m(3), mu = 1.488 mm(-1), F(000) = 1920, T = 296(2) K, the final R = 0.0293 and wR = 0.0645 for all 2763 observed reflections (I > 2 sigma(I)). Compound 1 displays a 3D supramolecular architecture formed by N-H center dot center dot center dot S hydrogen bonds and pi center dot center dot center dot pi aromatic packing interactions. Photoluminescence studies reveal that it displays obvious fluorescent emission band (lambda(ex) = 320 nm) at 533 nm in the solid state at room temperature. The emission bands possess a broad asymmetric feature, which can be assigned to ligand-to-ligand charge transfer transitions based on DFT calculations.