Journal
POLYHEDRON
Volume 158, Issue -, Pages 102-116Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2018.10.052
Keywords
Spectroscopic behaviors; Density functional theory; Hirshfeld surface analysis; X-ray crystal structures; Metal complexes
Categories
Funding
- Fundamental Research Funds of Gansu Province Universities [214152]
- Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University [152022]
- Graduate Student Education Innovation Project of Lanzhou Jiaotong University [16001201]
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Two three-dimensional mononuclear zinc(II) and trinuclear copper(II) complexes, [Zn(L-2)(2)]2CH(3)OH (1) and [Cu(L-2)](3)CH3OH (2) (HL2 = 1-(2-{[(E)-3-bromo-5-chloro-2-hydroxybenzylidene]amino}phenyl)ethanone oxime), were synthesized via complexation of metal salts with based ligand HL1 (2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-methyl-1,2-dihydroquinazoline 3-oxide, H is the deprotonatable hydrogen) originally. FT-IR, UVVis and fluorescence spectroscopic data of both complexes were compared with the ligand HL1. Both complexes were characterized by X-ray single-crystal diffraction and reveal that 1 has 2:1 whereas 2 has 1:1 ligand-to-metal ratio. In the crystal structures, both complexes form an infinite 1-D chain-like and 2-D, 3-D supramolecular frameworks. Moreover, antimicrobial activity of 2 was also studied. Density functional theory (DFT) calculations were carried out to ascertain the optimum geometry structure of two complexes, is devoted to the analysis of the interesting supramolecular assemblies in the solid state of the structures. In addition, the noncovalent interactions among complexes have been also analyzed using Hirshfeld surface analysis. (C) 2018 Elsevier Ltd. All rights reserved.
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