Assembly of a New Fluorescent Cd(Ⅱ) Coordination Compound with a Versatile Multidentate N-Donor Building Block 3-(2-Pyridyl)-5-(3?-pyridyl)-1,2,4-triazole

Assembly of Cd(Ⅱ) nitrate with a new dipyridyltriazole building block 3-(2-pyridyl)-5-(3?-pyridyl)-1H-1,2,4-triazole(2,3?-Hbpt) and benzoic acid(Hba) yields a new coordination compound [Cd(2,3?-bpt)(ba)(H2O)] which was characterized by single-crystal X-ray diffraction, elemental analysis, IR spectrum, TGA and XRPD analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to triclinic system, space group P1 with a = 6.8972(6), b = 8.8182(7), c = 16.0484(1) ?, α = 75.6330(1), β = 85.294(2), γ = 69.3450(1)°, V = 884.76(13) ?3, Z = 2, Dc = 1.778 g/cm3, μ = 1.276 mm-1, Mr = 473.76, F(000) = 472, the final R = 0.0380 and wR = 0.1054 with I > 2σ(I). The Cd(Ⅱ) ion is coordinated by three N-terminal atoms from two 2,3?-Hbpt ligands as well as three O-terminal atoms from ba- and lattice water forming a distorted octahedral coordinated geometry. With the lattice water as hydrogen bond donor, the structure of the title complex is linked into a 2D layer-hole structure from the 0D motif. Theoretical calculation based on density functional theory(DFT) for the ligand is also employed to explicate the stability of different conformations. Moreover, the complex exhibits strong solid state fluorescent emission at room temperature which indicates that the title complex could be a good candidate for potential photoactive materials.