Citation: Huan SONG, Jia-Kai WANG, Xiao-Yan CHEN, Xiao-Yan TIAN, Ying-Lian LI, Bing LI. 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[J]. Chinese Journal of Structural Chemistry, ;2021, 40(1): 103-108. doi: 10.14102/j.cnki.0254–5861.2011–2735 shu

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

Huan SONG ^{a, b} ,
Jia-Kai WANG ^b ,
Xiao-Yan CHEN ^{a, b} ,
Xiao-Yan TIAN ^{a, b} ,
Ying-Lian LI ^b ,
Bing LI ^{a, b,,}

a.
State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan 750021, China
b.
Department of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China

Corresponding author: Bing LI, nxdaxue@126.com
Received Date: 13 January 2020
Accepted Date: 29 March 2020

Fund Project: the National Natural Science Foundation of China 21763022

Figures(6)

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\begin{document}$ \overline 1 $\end{document} with a = 7.5123(3), b = 8.6745(3), c = 15.2074(6) Å, α = 78.469(1), β = 87.387(1), γ = 65.448(1)°, V = 882.42(6) Å, Z = 1, D_c = 1.528 g·cm^–3, μ = 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.
- 4-(5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl) benzoic acid,
- crystal structure,
- antifungal activity
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