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）A, V= 3916.0（18） A3, Z = 8, C20H16N6S2Zn, Mr = 469.88, Dc = 1.594 Mg/m3, μ = 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 （1 〉 2a（/））. Compound 1 displays a 3D supramolecular architecture formed by N-H--S hydrogen bonds and π...π aromatic packing interactions. Photoluminescence studies reveal that it displays obvious fluorescent emission band （λex = 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.