1,2,4-Triazole derivative containing thiophen ring: Comparison of theoretical IR and NMR data with experimental

Çelik, Fatih; Ünver, Yasemin

doi:10.1016/j.jics.2022.100455

Cited by 5 publications

(1 citation statement)

References 26 publications

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“…The ν(OH), in-plane bending δ(OH), ν(C-O),δ(OH) vibrations in the complexes are shifted to lower frequencies and found at 3129-3213, 1320-1362, 1260-1298 and 653-675 cm -1 which indicated that phenolic oxygen was coordinated with metal ions without proton displacement. This positive shift, which shows coordination of the phenolic oxygen [29], may be explained by the drift of oxygen's electron density to the metal ion, which increases the ionic character of the (C-O) bond and raises the frequency of the υ (C-O) vibration. [30].The bands at 1239 and 123 cm -1 which can be assigned to ν(C=S) and ν(C-S) of the ligand and it is also shifted to lower wave number after complexation indicating coordination of ligand sulfur atom to metal ions.…”

Section: Ir Spectral Studiesmentioning

confidence: 99%

N′-((E)-3,3-Diphenyl-2,3-Dihydro-1H-Inden-1-Ylidene)-2-((Z)-2-Oxoindolin-3-Ylidene)Hydrazine-1-Carbothiohydrazide Ligand and Its Complexes: Spectroscopic, Molecular Orbital, Molecular Docking, Structural Study and Antimicrobial Activity

Zayed,

El-Sayed,

Albalawi

et al. 2023

Preprint

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New Schiff base ofN'-((E)-3,3-diphenyl-2,3-dihydro-1H-inden-1-ylidene)-2-((Z)-2-oxoindolin-3-ylidene)hydrazine-1-carbothiohydrazide (HL) and its Co(II),Ni(II), Fe(III), Cu(II), Cd(II), Zn(II) and Mn(II) complexes were created, isolated, and characterized by analytical analysis in good yields of 60 to 90%, UV–Vis, magnetic measurements, molar conductivity, and FT-IR. Additionally, mass spectrometry was used to examine the new ligand complexes' structural characteristics.1H NMR spectroscopy and elemental analysis. Depending on the electronic spectra and magnetic susceptibility measurements, these complexes are predicted to have octahedral molecular geometry. As an example, the quantum chemical properties, bond lengths, and bond angles were discussed. The structural formula for the examined ligand was improved using the Gaussian09 tool. The DFT/B3LYP method was used to calculate the energy gaps and other crucial theoretical features. The prepared hydrazine ligand complexes Co (II), Ni (II), Fe (III), Cu (II), Cd (II), Zn (II) and Mn (II) complexes were evaluated for its antimicrobial properties. As antimicrobial agents, it was found that the organic ligand was less biologically active than the targeted complexes. Gram positive bacteria (3ty7-Staphylococcus), Gram negative bacteria (3t88-Escherichia coli), and fungi (5k04-Candida albicans) all have crystal structures that interact well with the chemicals in the title, according to molecular docking.

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Section: Ir Spectral Studiesmentioning

confidence: 99%