DFT Calculations, Spectroscopic Studies, Biological Activity and Non Linear Optical Properties (NLO) of Novel Ternary Cu(II)‐Chelates Derived from 5‐Acetyl‐4‐hydroxy‐2<i>H</i>‐1,3‐thiazinedione

Halim, Shimaa Abdel; Adly, Omima M.I.

doi:10.1002/aoc.4435

Cited by 5 publications

(2 citation statements)

References 51 publications

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“…By using highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values, the quantum chemical parameters; gap energy (ΔE = E LUMO-E HOMO ), electronegativity (χ = (I + A)/2), chemical hardness (η = (I-A)/2), softness (σ = 1/2ɳ), and electrophilicity (ω = μ 2 /2η), where I and A are ionization potential (I = ÀE HOMO ) and electron affinity (A = ÀE LUMO ), respectively. [51][52][53]…”

Section: Dft Studiesmentioning

confidence: 99%

“…The geometry optimizations of the ligands and the studied complexes were conducted using the B3LYP/GENECP method 44–46 using 6‐311G (d,p) 47,48 basis set for H, C, N, S, and O‐atoms and LANL2DZ basis set 49,50 for metal‐atom (Co/Ni/Cu). By using highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values, the quantum chemical parameters; gap energy (Δ E = E LUMO‐ E HOMO ), electronegativity (χ = (I + A)/2), chemical hardness (η = (I‐A)/2), softness (σ = 1/2ɳ), and electrophilicity (ω = μ 2 /2𝜂), where I and A are ionization potential (I = −E HOMO ) and electron affinity (A = −E LUMO ), respectively 51–53 …”

Section: Experimental Partmentioning

confidence: 99%

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New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

El‐Lateef

Khalaf

Kandeel

et al. 2023

Applied Organom Chemis

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The main purpose of the current work is the design and synthesis of new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes derived from simple and easily synthesized azo‐ligand, [2‐(phenylthio)phenyl]diazenyl}‐2‐naphthol (HTe), with 8‐hydroxyquinoline (HQ) to improve and understanding their action as an antimicrobial candidate and their therapeutic efficiency with the aid of density functional theory (DFT) calculations and molecular docking studies, which considered a hot topic of research. To access this target, and to explore the effect of changing metal ion type, the new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes were firstly synthesized and characterized via elemental analysis, Fourier transform infrared (FT‐IR), mass spectrometry, ultraviolet–visible spectroscopy, magnetic susceptibility, thermogravimetric analysis (TGA), and stoichiometry analysis molar ratio method. Upon further inspection, the octahedral structures of the isolated metal complexes were found. The compounds' molecular structures were optimized using the DFT technique, and the quantum chemical parameters were evaluated. To determine whether or not these compounds are effective in preventing the spread of harmful bacteria and fungi, two of the most common environmental pollutants in the Arab world, a disc diffusion test was conducted. The prepared complexes were much more efficient against bacteria than the pristine ligands. Molecular docking experiments helped researchers learn which medicines inhibited the 1fj4 protein. All other tested compounds were found to have lower binding affinities than CuTeQ. This suggests that these compounds have the potential as starting points for the production of new classes of antibiotics. Finally, a correlation of the in vitro activity with the DFT and molecular docking data has been done and discussed.

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Section: Dft Studiesmentioning

confidence: 99%

Section: Experimental Partmentioning

confidence: 99%

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

El‐Lateef

Khalaf

Kandeel

et al. 2023

Applied Organom Chemis

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Synthesis, spectral, DFT calculations and biological studies of solvatochromic copper(II)‐ONS hydrazone derived from 2‐aminochromone‐3‐carboxaldehyde

Adly

Taha

Ibrahim

et al. 2020

Applied Organom Chemis

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New ONS hydrazone ligand, 2‐[(2‐aminochromon‐3‐yl)methylidene]‐N‐phenylhydrazinecarbothioamide, HL, was synthesized and reacted with different salts of Cu (II) ion (OAc−, NO3−, SO42− and Cl−) in absence and presence of secondary ligands (L′); 8‐hydroxyquinoline, 1,10‐phenanthroline or SCN−; to form binary and ternary Cu(II)‐chelates. The ligand and its Cu(II)‐complexes were fully characterized by analytical, spectral, thermal, conductivity and magnetic susceptibility measurements. The metal chelates showed octahedral, square planar and /or distorted tetraherdal arrangements. Coats–Redfern equations used to calculate the kinetic parameters of the thermal decomposition stages (Ea, A, ΔH, ΔS and ΔG). The compounds exhibit luminescence property; promising interesting potential applications as photoactive materials. Lippert–Mataga, Bakhshiev, Kawski–Chamma–Viallet and microscopic solvent polarity parameter and ETN correlation methods were applied on the solvatochromic shifts of emission spectra to evaluate the ground (μg) and excited (μe) states dipole moments. Excited state dipole moment is larger than the ground state which may be attributed to π‐π* transition. The coordinating anions play an important role on the position and intensity of emission band. The ligand and its metal complexes showed antimicrobial activity towards Gram–positive bacteria, Gram–negative bacteria, yeast and fungus. The molecular structural parameters of HL and its Cu(II)‐ complexes have been calculated on the basis of DFT engaged in the Gaussian 09 program at the B3LYP/6‐31G(d,p) level; the theoretical data are correlated with the experimental data.

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1,3-Thiazines and Their Benzo Derivatives

Baker

McCluskey

Russell

2022

Comprehensive Heterocyclic Chemistry IV

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DFT Calculations, Spectroscopic Studies, Biological Activity and Non Linear Optical Properties (NLO) of Novel Ternary Cu(II)‐Chelates Derived from 5‐Acetyl‐4‐hydroxy‐2H‐1,3‐thiazinedione

Cited by 5 publications

References 51 publications

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

Synthesis, spectral, DFT calculations and biological studies of solvatochromic copper(II)‐ONS hydrazone derived from 2‐aminochromone‐3‐carboxaldehyde

1,3-Thiazines and Their Benzo Derivatives

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