Synthesis, structure, spectroscopic properties and DFT studies on some 7-hydroxy-4-methyl-8-(arylazo)-2H-1-benzopyran-2-one and their complexes with some divalent transition metal ions

Abdel‐Latif, Samir A.; Mohamed, Adel

doi:10.1016/j.molstruc.2016.12.068

Cited by 22 publications

(11 citation statements)

References 37 publications

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“…The calculated E HOMO and E LUMO values of the ligand are −0.2033and −0.0738 a.u., while those for Ni and Cu complexes become more negative leading to stabilization of the HOMO and LUMO after complexation. The calculated bond distances and angles around the central Ni(II) and Cu(II) metal ions are in good agreement with that obtained experimentally and theoretically for analogous complexes (Abdel-Latif & Mohamed, 2017).…”

Section: Complexes Geometrysupporting

confidence: 86%

Synthesis, molecular docking and computational studies of novel hydrazone complexes

Salah

Kandil

El-Nasser

2019

Journal of Radiation Research and Applied Sciences

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In this study, a hydrazone ligand complexes based on p-anisidine and acetylacetone derivatives with transition metals like Ni, Cu, Fe, and Zr were prepared. The structure of the prepared compounds was confirmed using Nuclear magnetic resonance (1 H-NMR and 13 C-NMR), Distortionless enhancement by polarization transfer (DEPT), heteronuclear single quantum coherence (HSQC-NMR), Correlated Spectroscopy (COSY-NMR), Fourier-transform infrared spectroscopy (FT-IR) and Electrospray ionization mass spectrometry (ESI-MS). The x-ray single crystal of the ligand was studied and the results showed that an intramolecular N-H. .. .O = C hydrogen bond (1.87Å) exists that stabilizes the geometrical structure of the ligand. Also, the magnetic properties for the prepared complexes were studied using Gouy's method of susceptibility measurement. In addition, there in silico docking and In vitro antibacterial activities were investigated and the results showed that Fe complex has the highest antimicrobial activity. The expected structures and conformers for the prepared ligands and complexes were examined and fully optimized using the level B3LYP/6-31G*.

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Section: Complexes Geometrysupporting

confidence: 86%

Synthesis, molecular docking and computational studies of novel hydrazone complexes

Salah

Kandil

El-Nasser

2019

Journal of Radiation Research and Applied Sciences

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“…CE results in a complex behavior ranging from the microscopic level to the macroscopic level, and only advanced computational studies can provide an accurate understanding [22][23][24]. DFT is the most successful method to simulate ground-state properties of materials, which, meanwhile, provides a well description on molecular orbitals and energy of polymers [25][26][27][28][29][30][31][32]. We use DFT to determine the HOMO-LUMO gap, electron affinity, etc., so as to clarify the CE mechanism of water/polymer interfaces.…”

Section: Introductionmentioning

confidence: 99%

Understanding Contact Electrification at Water/Polymer Interface

et al. 2022

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Contact electrification (CE) involves a complex interplay of physical interactions in realistic material systems. For this reason, scientific consensus on the qualitative and quantitative importance of different physical mechanisms on CE remains a formidable task. The CE mechanism at a water/polymer interface is a crucial challenge owing to the poor understanding of charge transfer at the atomic level. First-principle density functional theory (DFT), used in the present work, proposes a new paradigm to address CE. Our results indicate that CE follows the same trend as the gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of polymers. Electron transfer occurs at the outmost atomic layer of the water/polymer interface and is closely linked to the functional groups and atom locations. When the polymer chains are parallel to the water layer, most electrons are transferred; conversely, if they are perpendicular to each other, the transfer of charges can be ignored. We demonstrate that a decrease in the interface distance between water and the polymer chains leads to CE in quantitative agreement with the electron cloud overlap model. We finally use DFT calculations to predict the properties of CE materials and their potential for triboelectric nanogenerator energy harvesting devices.

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“…In the spectra of LCl‐Cu(OAc) 2 the broad band appearing at 462 nm attributing to 2 A 2g → 2 T 1g beside the two previously mentioned bands at 238 and 347 nm reveals the geometry around Cu ion to be trigonal bipyramidal. [ 35,36 ]…”

Section: Resultsmentioning

confidence: 99%

Synthesis, structure elucidation, DNA binding and molecular docking studies of novel copper(II) complexes of two 1,3,4‐thiadiazolethiosemicarbazone derivatives

Takroni

Farghaly

Harras

et al. 2020

Applied Organom Chemis

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Four novel Cu(II) chelates were synthesized by reacting hydrated CuCl2 and Cu(CH3COO)2 with two derivatives of 1,3,4‐thiadiazolethiosemicarbazone. The structures and geometries of the synthesized complexes were deduced applying the alternative analytical and spectral tools confirming the complexes to have the formulae [(LH)Cu(Cl)]•0.5H2O, [(LH)Cu(OAc)(H2O)2]•0.5H2O, [(LCl)Cu(Cl)(H2O)2]•H2O and [(LCl)Cu(OAc)]; where LH and LCl are phenyl and p‐chlorophenyl derivatives of 1,3,4‐thiadiazolethiosemicarbazone ligands, respectively (deprotonated form). IR spectral data confirmed the coordination of the ligands to the copper center as monobasic tridentate in the thiol form. Thermal analysis, UV–Vis spectra and magnetic moment assured the geometry around the copper center to be square planar, trigonal bipyramid and octahedral which have been confirmed by the computational studies. The two ligand derivatives and their copper complexes were applied to evaluate their binding modes with SS‐DNA via UV–Vis spectral titration and viscosity measurements. The DNA‐binding constant (kb) values of the investigated derivatives were calculated and compared with ethidium bromide in order to assess their mode of binding with DNA. Moreover, docking study of these complexes was carried out to recognize the drug–DNA interactions and to calculate their binding energies.

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Synthesis, structure, spectroscopic properties and DFT studies on some 7-hydroxy-4-methyl-8-(arylazo)-2H-1-benzopyran-2-one and their complexes with some divalent transition metal ions

Cited by 22 publications

References 37 publications

Synthesis, molecular docking and computational studies of novel hydrazone complexes

Synthesis, molecular docking and computational studies of novel hydrazone complexes

Understanding Contact Electrification at Water/Polymer Interface

Synthesis, structure elucidation, DNA binding and molecular docking studies of novel copper(II) complexes of two 1,3,4‐thiadiazolethiosemicarbazone derivatives

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