Synthesis, Crystal Structure and Fluorescence Properties of Zn(II) Complex Based on Pyrazine Carboxylic Acid Ligand

Abstract

Abstract: A zinc complex [Zn₂(Hbppc)(bppc)Cl₃]·0.5H₂O was synthesized under hydrothermal conditions using 4-(2,6-di(pyrazin-2-yl)pyridine-4-yl)-benzoic acid (Hbppc) as ligand and ZnCl₂ as metal source. The complex was characterized by SXRD, PXRD, IR, FT-IR, etc. X-ray single crystal diffraction shows that the complex crystallized in the orthorhombic, Pbca space group, with a zero-dimensional structure. Moreover, the complex has a two-nuclear structure, and the binuclear units are further connected by hydrogen bonds to form 2D supramolecular network structure. Hirshfeld surface analysis of the complex was performed by Crystal Explorer 21. In addition, fluorescence analysis of ligands and the complex were performed, and the results show that the fluorescence of the complex is significantly enhanced compared with that of the free ligand. Gaussianview 5.0 and Gaussian 09W were used to calculate the frontier molecular orbital energy of ligand and complex, and to explore the mechanism of fluorescence enhancement.

Key words: pyrazinyl carboxylate zinc complex, crystal structure, fluorescence property, Hirshfeld surface analysis, frontier molecular orbital

CLC Number:

O641.4

WU Miao, SONG Juan, ZHOU Yunlong, REN Chuanqing. Synthesis, Crystal Structure and Fluorescence Properties of Zn(II) Complex Based on Pyrazine Carboxylic Acid Ligand[J]. Journal of Synthetic Crystals, 2024, 53(9): 1576-1582.

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