Synthesis, Crystal Structure and Antifungal Activity of a New Zn(II) Complex Based on 4-(5-(Pyridin-3-yl)-4H-1,2,4-triazol-3-yl) Benzoic Acidu

A new complex [Zn(3,4-APT)(2)(H2O)(4)]center dot 8H(2)O (1, 3,4-HAPT = 4-(5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl) benzoic acid) has been prepared and characterized by elemental analysis, X-ray single-crystal diffraction analysis, thermogravimetric analysis and infrared spectrum analysis. Theoretical calculation based on density functional theory (DFT) is also employed to explicate frontier orbitals of 3,4-HAPT. X-ray single-crystal diffraction analysis reveals that 1 belongs to the triclinic system, space group P (1) over bar with a = 7.5123(3), b = 8.6745(3), c = 15.2074(6) angstrom, alpha = 78.469(1), beta = 87.387(1), gamma = 65.448(1)degrees, V = 882.42(6) angstrom, Z = 1, D-c = 1.528 g.cm(-3), mu = 0.780 mm(-1), M-r= 812.09, F(000) = 424, the final R = 0.0401 and wR = 0.1136. Zn(II) ion is coordinated by two N atoms from two 3,4-HAPT as well as four O atoms from four coordinated water molecules, forming a 0D motif with distorted octahedral coordinated geometry. The adjacent 0D units are linked into a 3D supramolecular structure through hydrogen bonding interaction. In addition, complex 1 exhibits better antifungal activity against Colletotrichum gloeosporioides Penz than the ligand and metal salt by MIC, MBC tests and Kirby-Bauer disc diffusion method which exhibit potential application in the antifungal fields.