Synthesis, Crystal Structure, Fluorescent Property and DFT Calculations of a New Zn(II) Complex Based on 3-(2-Pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole

A new coordination compound Zn(2,4'-bpt)(2)(H2O) (1) based on the versatile ligand 2,4'-Hbpt (2,4'-Hbpt = 3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole) was prepared by hydrothermal reactions. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, X-ray powder diffraction, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to monoclinic system, space group C2/c with a = 23.877(3), b = 0.7483(9), c = 1.2492(2) angstrom, mu = 92.681(2)degrees, V = 2230.6(4) angstrom(3), Z = 4, Dc = 1.572 g/cm(3), mu = 1.143 mm(-1), Mr = 527.85 and F(000) = 1080. The final R = 0.0581 and wR = 0.0898 with I > 2s(I). 1 is a 0D motif which is connected by hydrogen bonds to form a corrugated 1D pattern. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature which can be used as potential optical materials. Theoretical calculations based on density functional theory (DFT) were employed in order to explicate the stability and chemical reactivity of 2,4'-Hbpt with different conformations. The results indicated that conformation I is more stable and prior to coordination in the reactions.