X-ray characterization, spectroscopic, DFT calculations and Hirshfeld surface analysis of two 3-D supramolecular mononuclear zinc(II) and trinuclear copper(II) complexes. (15th January 2019)

• Record Type: Journal Article
• Authors: Zhou, Ling; Hu, Qi; Chai, Lan-Qin; Mao, Kuan-Hao; Zhang, Hong-Song
• Is Part Of: Polyhedron. Volume 158(2019)
• Page Start: 102
• Page End: 116
• Publication Date: 2019-01-15
• Subjects: Spectroscopic behaviors -- Density functional theory -- Hirshfeld surface analysis -- X-ray crystal structures -- Metal complexes; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2018.10.052
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: Two three-dimensional mononuclear zinc(II) and trinuclear copper(II) complexes, [Zn(L 2 )2 ]·2CH3 OH (1 ) and [Cu(L 2 )]3 ·CH3 OH (2 ) (HL 2 = 1-(2-{[( E )-3-bromo-5-chloro-2-hydroxybenzylidene]amino}phenyl)ethanone oxime), were synthesized via complexation of metal salts with based ligandHL 1 (2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-methyl-1, 2-dihydroquinazoline 3-oxide, H is the deprotonatable hydrogen) originally. FT-IR, UV–Vis and fluorescence spectroscopic data of both complexes were compared with the ligandHL 1 . Both complexes were characterized by X-ray single-crystal diffraction and reveal that1 has 2:1 whereas2 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 of2 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. Abstract: Two three-dimensional mononuclear zinc(II) and trinuclear copper(II) complexes, [Zn(L 2 )2 ]·2CH3 OH (1 ) and [Cu(L 2 )]3 ·CH3 OH (2 ) (HL 2 = 1-(2-{[( E )-3-bromo-5-chloro-2-hydroxybenzylidene]amino}phenyl)ethanone oxime), were synthesized via complexation of metal salts with based ligandHL 1 (2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-methyl-1, 2-dihydroquinazoline 3-oxide, H is the deprotonatable hydrogen) originally. FT-IR, UV–Vis and fluorescence spectroscopic data of both complexes were compared with the ligandHL 1 . Both complexes were characterized by X-ray single-crystal diffraction and reveal that1 has 2:1 whereas2 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 of2 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.