Copper–acetanilide complexes: synthesis, characterization, crystal structure, computational analysis and their application as heterogeneous catalysts for biodiesel synthesis from frying waste oils

Morad, Moataz; Habeebullah, Turki M.; Althagafi, Ismail; Asghar, Basim H.; Bayazeed, Abrar; Bawazeer, Tahani M.; Al-Solimy, Amerah M.; El‐Metwaly, Nashwa M.

doi:10.1007/s11164-020-04220-w

Cited by 9 publications

(3 citation statements)

References 45 publications

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“…The steps were started by adding H-atoms over the selected molecule, using the semiempirical (AM1) and force-field Molecular Mechanics (MM + ) setups, and after that starting the energy minimization process. This structural optimization was executed without any restrictions according to the Polake–Ribiere conjugated gradient algorithm method . The parameters computed were surface area, hydration energy, reactivity, polarizability, and partition coefficient (log p ), in order to clarify the features of these solid complexes (Table ).…”

Section: Resultsmentioning

confidence: 97%

“…This structural optimization was executed without any restrictions according to the Polake−Ribiere conjugated gradient algorithm method. 39 The parameters computed were surface area, hydration energy, reactivity, polarizability, and partition coefficient (log p), in order to clarify the features of these solid complexes (Table 4). Reactivity, polarizability, and surface area were the indicators for the surface properties of the solid compounds, which were significant in catalytic efficiency.…”

Section: Effect Of Various Lewis Acid Catalysts Recently Pd(ii) Compl...mentioning

confidence: 99%

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Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies

et al. 2021

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In this study, we are interested in preparing Fe(III), Pd(II), and Cu(II) complexes from new thiazole derivatives. All syntheses were elaborately elucidated to estimate their molecular and structural formulae, which agreed with those of mononuclear complexes. The square-planer geometry of Pd(II) complex (MATYPd) was the starting point for its use as a heterocatalyst in preparing pyrazole-4-carbonitrile derivatives 4a–o using ultrasonic irradiation through a facile one-pot reaction. The simple operation, short-time reaction (20 min), and high efficiency (97%) were the special advantages of this protocol. Furthermore, this green synthesis strategy was advanced by examination of the reusability of the catalyst in four consecutive cycles without significant loss of catalytic activity. The new synthesis strategy presented remarkable advantages in terms of safety, simplicity, stability, mild conditions, short reaction time, excellent yields, and use of a H2O solvent. This catalytic protocol was confirmed by the density functional theory (DFT) study, which reflected the specific characteristics of such a complex. Logical mechanisms have been suggested for the successfully exerted essential physical parameters that confirmed the superiority of the Pd(II) complex in the catalytic role. Optical band gap, electrophilicity, and electronegativity features, which are essential parameters for the catalytic behavior of the Pd(II) complex, are based mainly on the unsaturated valence shell of Pd(II).

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Section: Resultsmentioning

confidence: 97%

Section: Effect Of Various Lewis Acid Catalysts Recently Pd(ii) Compl...mentioning

confidence: 99%

Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies

et al. 2021

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“…Similarly, the reaction of 2-chloroacetamide reagent 1 with N -aryl-2-cyano-3-mercapto-3-(phenylamino)acrylamide derivatives 6 [ 40 – 42 ] was carried out in boiling dioxane containing sodium methoxide to furnish the corresponding 3-aminothiophene derivatives 7a-c . The reaction proceeded via the formation of alkylated sulphide intermediate C , which was then subjected to intramolecular methylene group addition on the nitrile function to yield the corresponding 3-aminothiophene derivatives 7a-c (Scheme 3 ).…”

Section: Resultsmentioning

confidence: 99%

Synthesis, DFT investigations, antioxidant, antibacterial activity and SAR-study of novel thiophene-2-carboxamide derivatives

et al. 2023

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Synthetic strategy for the synthesis of thiophene 2-carboxamide derivatives substituted with hydroxyl, methyl and amino groups at position-3 was proposed. The strategy includes the cyclization of the precursor ethyl 2-arylazo-3-mercapto-3-(phenylamino)acrylate derivatives, 2-acetyl-2-arylazo-thioacetanilide derivatives and N-aryl-2-cyano-3-mercapto-3-(phenylamino)acrylamide derivatives with N-(4-acetylphenyl)-2-chloroacetamide in alcoholic sodium ethoxide. IR, 1H NMR, and mass spectroscopic analyses were used to characterize the synthesized derivatives. In addition, molecular, electronic properties of the synthesized products were studied by the density functional theory (DFT) where they exhibited close HOMO–LUMO energy gap (ΔEH-L) in which the amino derivatives 7a-c have the highest while the methyl derivatives 5a-c were the lowest. Using the ABTS method, the antioxidant properties of the produced compounds were evaluated, where amino thiophene-2-carboxamide 7a exhibit significant inhibition activity 62.0% compared to ascorbic acid The antibacterial activity against two pathogenic Gram-positive bacteria (Staphylococcus aureus and Bacillus subtilis) and two of pathogenic Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa) revealed that 7b records the highest activity index compared to ampicillin 83.3, 82.6, 64.0, 86.9%, respectively. Furthermore, the thiophene-2-carboxamide derivatives were docked with five different proteins with the use molecular docking tools and the results explained interactions between amino acid residue of enzyme and compounds. Compounds 3b and 3c showed the highest binding score with 2AS1 protein. Graphical Abstract

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Effect of annealing temperature on the structure and dielectric characterization of ITO thin films on a boro-float substrate prepared by radio frequency sputtering

Hakamy,

Mebed,

Sedky

et al. 2024

J Electroceram

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Copper–acetanilide complexes: synthesis, characterization, crystal structure, computational analysis and their application as heterogeneous catalysts for biodiesel synthesis from frying waste oils

Cited by 9 publications

References 45 publications

Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies

Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies

Synthesis, DFT investigations, antioxidant, antibacterial activity and SAR-study of novel thiophene-2-carboxamide derivatives

Effect of annealing temperature on the structure and dielectric characterization of ITO thin films on a boro-float substrate prepared by radio frequency sputtering

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