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Two dinuclear copper (II) and nickel (II) complexes based on 4‐(diethylamino)salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial, Hirshfeld surfaces analyses, and time‐dependent density functional theory calculations
Author(s) -
Chai LanQin,
Xu LiYan,
Zhang XiaoFang,
Li YaoXin
Publication year - 2021
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.6068
Subject(s) - chemistry , supramolecular chemistry , density functional theory , salicylaldehyde , crystallography , electrochemistry , crystal structure , hydrogen bond , copper , ligand (biochemistry) , nickel , single crystal , inorganic chemistry , molecule , computational chemistry , schiff base , organic chemistry , electrode , biochemistry , receptor
The quinazoline‐type ligand 2‐(4‐diethylamino‐2‐hydroxyphenyl)‐4‐methyl‐1,2‐dihydroquinazoline 3‐oxide ( HL 1 ; H is the deprotonatable hydrogen) was prepared. Two 2‐D supramolecular complexes [Cu 2 ( L 2 ) 2 (NO 3 ) 2 ] ( 1 ) and [Ni 2 ( L 2 ) 2 (CH 3 COO) 2 ] ( 2 ) ( L 2 = 1‐(2‐{[( E )‐(4‐diethylamino‐2‐hydroxybenzylidene]amino} phenyl)ethanone oxime) were synthesized using HL 1 and characterized by elemental analysis, spectroscopic methods, and single‐crystal X‐ray diffraction studies. It revealed that 1 had coordinated two nitrate ions whereas 2 had acetate ions. In the crystal structures, six‐coordinated Cu (II) complex 1 formed an infinite 2‐D and X‐shaped 3‐D supramolecular frameworks. Simultaneously, Ni (II) complex 2 assembled into wavy 2‐D networks. Furthermore, electrochemical properties and antimicrobial activities of all compounds were as well investigated. Afterwards, the electrophilic and nucleophilic attack sites identified by electrostatic potential (ESP) calculations confirmed that hydrogen bonds were observed in the optimized structure of the crystal, and the closest contact between the active atoms of both complexes was confirmed through Hirshfeld surface analysis and time‐dependent density functional theory (TD‐DFT) calculations.