Crystal structure, spectroscopic studies, DFT calculations, and biological activity of 5-bromosalicylaldehyde–based Schiff bases

Abu-Yamin, Abdel-Aziz; Jbarah, Abdel Aziz; Khalyfeh, Khaled Al; Matar, Suzan A.; Alqasaimeh, Muawia; Rüffer, Tobias; Lang, Heinrich

doi:10.1016/j.molstruc.2022.132976

Cited by 7 publications

(3 citation statements)

References 48 publications

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“…The molecular electrostatic potential, V(r), at a given point r(x,y,z) in the vicinity of a molecule, to determine the reactive sites of the complexes, was calculated at the B3LYP functional with the 6-311G* basis set for C, H, O and N atoms and LANL2DZ basis set for the metal atom of the optimized geometry. The definition, description, and calculation of V(r) were reported in many reports [15]. The B3LYP level of theory with the 6-311G* basis set for C, H, O, and N atoms and the LANL2DZ basis set for metal atoms is used to calculate the energies and electron densities of the frontiers molecular orbitals.…”

Section: Computational Detailsmentioning

confidence: 99%

Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions

Abdalrazaq

Jbarah²,

Al‐Noor³

et al. 2022

Indones. J. Chem.

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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calculations. Also, the recorded and calculated IR spectra of the complexes suggested that the coordination of Schiff base is a bidentate ligand with Cu and Ni complexes and a tridentate ligand with Co, Cr, and Zn complexes. The electronic structures of the complexes were investigated by DFT calculations, showing several degrees of HOMO-LUMO energy gaps between complexes. The complexes were studied for their DNA interaction activities. The synthesized ligand and its metal complexes were evaluated for antimicrobial properties against bacterial strains of Bacillus subtilis (G+), Enterobacter cloacae (G-), and Staphylococcus aureus (G+). These complexes considered in this study showed good antimicrobial activity.

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Section: Computational Detailsmentioning

confidence: 99%

Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions

Abdalrazaq

Jbarah²,

Al‐Noor³

et al. 2022

Indones. J. Chem.

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“…Azomethines inhibit steel corrosion in hydrochloric [6] and sulfuric [7] acid solutions since they are easily adsorbed at the metal/solution interface. Azomethines with various substituents at nitrogen and carbon atoms are applied in medicine and pharmacology owing to their antimicrobial action, lack of toxicity [8,9], and biological activity [10,11]. Schiff bases with benzothiazole and sulfonate groups inhibit a pancreatic enzyme: lipase; this is important for the treatment of obesity [12].…”

Section: Introductionmentioning

confidence: 99%

“…The main challenge was to obtain a single crystal. The single crystals of low-molecular-weight azomethines are often obtained by evaporation of the solvent from, for example, ethanol solutions [8]. In the case of the high-molecular-weight compounds of a complex architecture, most of the existing methods are inapplicable.…”

Section: Introductionmentioning

confidence: 99%

Crystallization of Nano-Sized Macromolecules by the Example of Hexakis-[4-{(N-Allylimino)methyl}phenoxy]cyclotriphosphazene

2022

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The synthesized compound was characterized by 31P, 13C, and 1H NMR spectroscopy and MALDI-TOF mass spectroscopy. According to DSC data, the compound was initially crystalline, but the crystal structure was defective. The crystals suitable for X-ray diffraction study were prepared by slow precipitation of the compound from a solution by a vapor of another solvent. A study of the single crystal obtained in this way demonstrated that the phosphazene ring has a flattened chair conformation. It was found that the sphere circumscribed around the compound molecule has a diameter of 2.382 nm.

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Synthesis, characterization of Gd-doped ZnO nanocrystals and their photocatalytic activity in the degradation of C.I. Acid Red 18

Hussien,

Atia,

Raslan

et al. 2024

Inorganica Chimica Acta

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Crystal structure, spectroscopic studies, DFT calculations, and biological activity of 5-bromosalicylaldehyde–based Schiff bases

Cited by 7 publications

References 48 publications

Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions

Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions

Crystallization of Nano-Sized Macromolecules by the Example of Hexakis-[4-{(N-Allylimino)methyl}phenoxy]cyclotriphosphazene

Synthesis, characterization of Gd-doped ZnO nanocrystals and their photocatalytic activity in the degradation of C.I. Acid Red 18

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