XRD/HSA, noncovalent interactions and influence of solvent polarity on spectral properties of dithiocarbazate schiff base and its cis-Cu(II) complex: Experimental and theoretical studies

Boshaala, Ahmed; Salih, Kifah S. M.; Bader, Nabil; Almughery, Abdulla Ali; Zarrouk, A.; Warad, Ismail

doi:10.1016/j.molliq.2021.115551

Cited by 15 publications

(3 citation statements)

References 45 publications

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“…It could be displayed the charge distribution of molecules in three dimensions and give us visual view of the variable charged regions of molecules. [ 57 ] Based on partial atomic charge distribution, MEP energy map was drawn using grid point technology applied by GaussView 5.0 program and were shown in Figure 13b,d. Each MEP surface had a color scale; red represented the negative domain, which showed the smallest electrostatic potential and as electrophilic attack sites.…”

Section: Resultsmentioning

confidence: 99%

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Chai

Zhang

2022

Applied Organom Chemis

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Two mono‐ and dinuclear Bi(III) complexes, [Bi(L)2(NO3)2]·NO3 (1) and [Bi2(L)2Cl8] (2) (L = (2‐(2‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide), were obtained via complexation of L with Bi(III) nitrate pentahydrate and Bi(III) chloride. L and both complexes were characterized by elemental analyses and spectroscopic methods including FT‐IR, UV–Vis, and fluorescence spectroscopy. Specifically, it clearly manifested that both complexes had good fluorescence emission and showed different fluorescence behaviors in diverse solvents. Both Bi(III) complexes were further determined by X‐ray crystallography, and it was found that the ratio of ligand to metal was 2:1 in 1, whereas 2 was 1:1. Their coordination geometric configurations were significantly different, such as octa‐coordinated complex 1 formed an infinite 1‐D chain‐like, funnel‐shaped 2‐D network, and ladder‐like 3‐D supramolecular framework, whereas hexa‐coordinated complex 2 with a binuclear structure exhibited two slightly distorted octahedral geometric structures; meanwhile, symmetric units came into being an infinite 2‐D layer even and meter‐shaped 3‐D supramolecular skeleton. The optimal geometries, frontier molecular orbital energies, and molecular electrostatic potential diagrams of both complexes were calculated using DFT/B3LYP. The electronic distribution of HOMO‐LUMO rationalized the results of UV–Vis spectra with the help of TD‐DFT calculations. Furthermore, all samples demonstrated excellent antibacterial activities against Escherichia coli and Staphylococcus aureus. In addition, non‐covalent interactions of complexes and their contributions were quantified with Hirshfeld surfaces using CrystalExplorer17 program.

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Section: Resultsmentioning

confidence: 99%

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Chai

Zhang

2022

Applied Organom Chemis

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“…As shown in Figure 13, the ESP surface illustrated positive ESP region (blue) associated with nucleophilic reactions and negative ESP region (red) connected with electrophilic reactions, as well as green represented the neutral ESP region. [ 65 ] Most strikingly, the protons of the aromatic ring possessed the highest electrophilic sites, whereas the nucleophilic sites were highly located in the N‐atoms. ESP energy diagrams displayed that both complexes had possible electrophilic attack sites (red region on H) and nucleophilic attack sites (blue region on N).…”

Section: Resultsmentioning

confidence: 99%

Two mono‐ and dinuclear Cu (II) complexes derived from 3‐ethoxy salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial activities, Hirshfeld surfaces analyses, and time‐dependent density functional theory studies

Chai

et al. 2021

Applied Organom Chemis

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The quinazoline-type ligand 2-(3-ethoxy-2-hydroxyphenyl)-4-methyl-1,-2-dihydroquinazolin 3-oxide (HL 1 , H is the deprotonatable hydrogen) was synthesized. Two mono-and dinuclear Cu (II) complexes, [Cu(L 2 ) 2 ]Á2CH 3 OH (1),amino}phenyl)ethanone oxime), were obtained via complexation of HL 1 with Cu (II) acetate monohydrate or Cu (II) nitrate trihydrate in methanol. HL 1 and both complexes were characterized by elemental analyses and spectroscopic methods. The structures of complexes were confirmed by single-crystal X-ray crystallography and the ratio of ligand to metal in 1 was 2:1 whereas 2 was 1:1. In the crystal structures, hexa-coordinated Cu (II) complex 1 was assembled into an infinite 1-D, 2-D network and 3-D supramolecular framework. Complex 2 included four deprotonated (L 2 ) À units, four coordinated Cu (II) and two coordinated nitrate anions, forming an infinite 2-D layer and interesting butterfly-shaped 3-D supramolecular skeleton. Specifically, the Cu1 and Cu4 centers were four-coordinated, while the Cu2 and Cu3 centers were penta-coordinated in 2. Furthermore, electrochemical properties and antibacterial activities of both complexes were also investigated. In addition, the electron paramagnetic resonance (EPR) spectra of 1 and 2 were also studied. The optimal geometries, HOMO-LUMO energies and molecular electrostatic potential diagrams of two complexes were calculated using density functional theory (DFT)/B3LYP, and specific electronic transitions in the UVvis spectra of 1 and 2 were recorded by time-dependent DFT (TD-DFT) calculations. Additionally, the noncovalent interactions between both complexes were also confirmed by Hirshfeld surfaces.

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“…Schiff bases are employed as intermediates in amino acid synthesis or ligands to create metal complexes with various structures [7,8]. Aromatic aldehydes, particularly those with a sound conjugation system, produce persistent Schiff bases, while aliphatic aldehydes are unstable and polymerize quickly [9].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization, and Molecular Docking of New Tetrazole Derivatives as Promising Anticancer Agents

2022

pnr

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This work included the synthesis of azo dye [F1] by the reaction of dapsone's diazonium salt with salicylaldehyde at (0-5) 0C, synthesis of Schiff base [F2-F4] through the reaction of the substituted aromatic amine with aldehyde group in azo compound [F1] in ethanol, synthesis of tetrazole derivatives [F5-F7] by reaction of Schiff base with sodium azide in THF, and characterization of the synthesized compounds by using spectroscopic techniques FT-IR, 1H-NMR using DMSO-d6 as a solvent, SEM, in addition, melting point. This work also included a study of anticancer activity for some prepared compounds [F3, F7]. Besides, Molecular docking of the prepared compounds with the cancer proteins has also been studied using the Auto Dock v4.2 program in an attempt to find out the inhibitory potential of the compounds and the places of these compounds with the active site of the protein and compare them with the practical results obtained.

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XRD/HSA, noncovalent interactions and influence of solvent polarity on spectral properties of dithiocarbazate schiff base and its cis-Cu(II) complex: Experimental and theoretical studies

Cited by 15 publications

References 45 publications

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Two mono‐ and dinuclear Cu (II) complexes derived from 3‐ethoxy salicylaldehyde: X‐ray structures, spectroscopic, electrochemical, antibacterial activities, Hirshfeld surfaces analyses, and time‐dependent density functional theory studies

Synthesis, Characterization, and Molecular Docking of New Tetrazole Derivatives as Promising Anticancer Agents

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