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 Acid

• 作者: SONG Huan WANG Jia-Kai CHEN Xiao-Yan TIAN Xiao-Yan LI Ying-Lian LI Bing
• 来源期刊: 结构化学
• 年，卷（期）: 2021,（1）
• 所属期刊栏目: medicinal structural chemistry
• 页码范围: 103-108
• 页数: 6页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-2735

摘要

A new complex[Zn(3,4-APT)2(H2O)4]·8H2O(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 with a = 7.5123(3),b = 8.6745(3),c =15.2074(6)?,a = 78.469(1),β = 87.387(1),y = 65.448(1)°,V= 882.42(6)?,Z = 1,Dc = 1.528 g·cm-3,μ = 0.780 mm-1,Mr = 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 OD motif with distorted octahedral coordinated geometry.The adjacent OD 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.