Characterization, DFT, and antimicrobial evaluation of some new N2O2 tetradentate Schiff base metal complexes

Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III), and U (VI) interact with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis (azaneylylidene))bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid to produce cationic mononuclear com...

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Bibliographic Details
Published in:Applied organometallic chemistry 2022-10, Vol.36 (10), p.n/a
Main Authors: El‐Attar, Mohamed S., Ahmed, Fatma M., Sadeek, Sadeek A., Mohamed, Soha F., Zordok, Wael A., El‐Shwiniy, Walaa H.
Format: Article
Language:English
Subjects:
antibacterial investigation
Antiinfectives and antibacterials
Bacteria
Base metal
biological ligand
Carboxylic acids
Chemistry
Coordination compounds
Coordination numbers
Copper
Density functional theory
Dipole moments
Heat of formation
Imines
Infrared analysis
Iron
Ligands
Mass spectrometry
metal complexes
Metal ions
Metals
NMR
Nuclear magnetic resonance
Organic compounds
spectroscopy
thermal analyses
Thermal decomposition
Thermogravimetric analysis
Zirconium
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Summary:Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III), and U (VI) interact with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis (azaneylylidene))bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid to produce cationic mononuclear complexes. The isolated solid complexes were characterized with physicochemical, spectroscopic techniques (FT‐IR, UV–Vis and 1H NMR), mass spectrometry, and thermogravimetric analyses. The infrared data indicated that Gat‐o‐phdn acting as tetradentate ligand chelated to the metal ions through the carboxylate oxygen and the nitrogen of azomethine group. The metal ions complete the coordination number with water molecules. The mechanism of the thermal decomposition was detected, and the kinetic parameters of the dissociation steps were evaluated using Coats–Redfern (CR) and Horowitz–Metzger (HM) methods. Bond lengths, bond angles, total energy, heat of formation, dipole moment, and the lowest energy model structures have been determined using density functional theory (DFT) calculations. The synthesized ligand and its complexes were screened for antimicrobial activities against two Gram‐positive bacteria, two Gram‐negative bacteria, and two fungi. The Cu (II) complex was very highly significant against Staphylococcus aureus compared with free Gat‐o‐phdn and references standard control. Also, it showed the highest antibacterial effects compared with all complexes. Metal complexes derived from the interaction of Fe (III), Co (II), Ni (II), Cu (II), Y (III), Zr (IV), La (III) and U (VI) with Gat‐o‐phdn Schiff base (4E,4′E)‐4,4′‐(1,2‐phenylenebis [azaneylylidene])bis(1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐7‐(3‐methylpiperazin‐1‐yl)‐1,4‐dihydroquinoline‐3‐carboxylic acid were synthesized and characterized. The results of density functional theory (DFT) calculations show that complex (4) with smaller ΔE value is 0.002 eV (more reactive) and 0.051 eV (less reactive) for complex (8). The Cu (II) complex (4) recorded highly significant efficiency compared with the other complexes.
ISSN:0268-2605
1099-0739
DOI:10.1002/aoc.6826