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Quantum Mechanical Calculations for Some PINH Cs Symmetry Schiff Bases as Corrosion Inhibitors for Mild Steel

Density Functional Theory (DFT) at the B3LYP/6-311G basis set level was performed on six new substituted Schiff base derivatives of PINH [(phenylallylidene) isonicotinohydrazide], The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap [ΔE(HOMO-LUMO)], hardness (η), softness (S), dipole moment (μ), electron affinity (EA), ionization potential (IE), the absolute electronegativity (χ), Global electrophilicity index ( ) and the fraction of electron transferred (ΔN), all have discussed at their equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of inhibition efficiency of the Schiff bases derivatives, and local reactivity were analyzed using Mulliken population analysis. The local reactivity has been studied through condensed softness indices in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks. Also vibration frequencies and IR absorption intensities were carried out for the calculated Schiff bases molecules. Also some physical values were studied such as heat of formation and total energy.

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Publication Date
Sat Jan 30 2021
Journal Name
Iraqi Journal Of Science
Symmetry Group for Solving Elliptic Euler-Poisson-Darboux Equation

The aim of this article is to study the solution of  Elliptic Euler-Poisson-Darboux equation, by using the symmetry of Lie Algebra of orders two and three, as a contribution in partial differential equations and their solutions.

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis of substituted (oxazepine, Diazepine, tetrazde) via Schiff Bases for 2- Aminobenzo Thaizole Derivatives

This work includs synthesis of several Schiff bases by condensation of 6- methoxy – 2- amino benzothiazole with some aldehydes and ketones (2- hydroxyl benzaldehyde, 4- hydroxyl benzaldehyde, 4- N,N –dimethy amino acetophenone, benzophenone) to abtain schiff bases (1-5). These schiff bases were found to react with phthalate anhydride to give oxazepine derivatives (6-10) that were reacted with primary aromatic amines to give Diazepine derivatives (11-15). Besides, we prepared new tetrazole derivatives (16-20) from the reaction of the prepared Schiff bases with sodium azide in the prepared compounds that were characterized by physical properties, FT-IR and some of the 1H-NMR and 13C –NMR spectroscopy.

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Publication Date
Sun Jan 20 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Gallic Acid as Corrosion Inhibitor for Aluminum 6061 in Alkali Solutions

      The research aims to study the corrosion of aluminum alloy(6061) in 0.6 mol. dm-3 NaCl solution in base medium  was examined with out and with Gallic acid as environmentally – friendly corrosion inhibitor at temperature range (298-313)K. The inhibitive action of gallic acid on corrosion of aluminum alloy(6061)  in KOH solution was examined through electrochemical polarization method using potentiostatic technique and surface analysis by optical microscopy,  Polarization measurements indicate that the examined compound act as a mixed type inhibitor. Results appeared that the inhibition occurs through adsorption of the inhibitor molecules on the metal surface and it was obeyed

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Publication Date
Thu Jun 01 2017
Journal Name
Journal Of Al-nahrain University Science
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Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
Spectral Characterization and Charge – Transfer Complexes of Some Schiff Bases Derived from Aminopyridines and Hydroxyacetophenones

The molecular structures of acetophenonylidine-4-aminopyridine (I), 2, 6-dihydroxyacetophenonlidine-4-aminopyridine (II), 2, 4, 6- trihydroxyaceto phenonylidine-4-aminopyridine (III) and 2, 6-dihydroxyacetophenonylidine-2-aminopyridine (IV) have been investigated by IR and UV-visible spectrophotometry. The IR data indicate that the hydroxyl groups of these Schiff bases exist as tautomeric mixtures of free and bonded with the azomethine groups. The electronic spectra, effect of polar and nonpolar solvents, and the effect of acidity and basicity on the electronic spectra were studied and discussed. Their charge-transfer (CT) complexes with chloranil in chloroform solvent were also investigated; these complexes absorb light at 398-533 nm. T

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Synthesis, characterization, molecular docking, ADMET prediction, and anti-inflammatory activity of some Schiff bases derived from salicylaldehyde as a potential cyclooxygenase inhibitor

A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these

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Publication Date
Mon Oct 02 2023
Journal Name
Journal Of Polymer Research
Morphological study of porous aromatic schiff bases as a highly effective carbon dioxide storages

Carbon dioxide (CO2) capture and storage is a critical issue for mitigating climate change. Porous aromatic Schiff base complexes have emerged as a promising class of materials for CO2 capture due to their high surface area, porosity, and stability. In this study, we investigate the potential of Schiff base complexes as an effective media for CO2 storage. We review the synthesis and characterization of porous aromatic Schiff bases materials complexes and examine their CO2 sorption properties. We find that Schiff base complexes exhibit high CO2 adsorption capacity and selectivity, making them a promising candidate for use in carbon capture applications. Moreover, we investigate the effect of various parameters such as temperature, and pressu

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Publication Date
Thu Feb 01 2024
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Characterization, and Evaluation of MCF-7 (Breast Cancer) for Schiff, Mannich Bases, and Their Complexes

A new synthesis of Schiff (K) 6 and Mannich bases (Q) 7 had formed compound (Q) 7 by reacting compound (K) with N-methylaniline at the presence of formalin 35% to given Mannich base (Q). Additionally, new complexes were formed by reacting Schiff base (K) with metal salts CuCl2·2H2O, PdCl2·2H2O, and PtCl6·6H2O by 2:1 of M:L ratio. New ligands and their complexes were characterized, exanimated, and confirmed through several techniques, including FTIR, UV-visible, 1H-NMR, 13C-NMR spectroscopy, CHN analysis, FAA, TG, molar conductivity, and magnetic susceptibility. These compounds and their complexes were screened against breast cancer cells. It was determined that several of these compounds had a significant anti-breast cancer effec

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Publication Date
Fri Nov 03 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, and Preliminary Antimicrobial Evaluation of New Schiff Bases and Mannich Bases of Isatin

Till now, isatin derivatives have received a lot of interest in organic and medicinal chemistry due to their significant biological and pharmacological activities. Schiff’s and Mannich bases of isatins are an effective group of heterocyclic derivatives that play a significant role in medicinal chemistry as antimicrobial agents. In light of these facts, new Schiff bases and Mannich bases of isatin were synthesized. The monomer Mannich bases; 3(a-e) have been synthesized by reacting isatin with different secondary amines, piperidine, morpholine, and pyrrolidine, dimethylamine, diphenylamine, separately, and formaldehyde, while the dimer (5) formed by using piperazine and formaldehyde which then react separately with Phenylhydrazine

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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Synthesizing, Characterizing and Studying the Biological Activity of Some New Schiff-Bases Derivatives Containing the Monosaccharide Moiety

A new series of ?-D-glucose as Schiff bases derivatives is synthesized and characterized with studying their bioactivity. Hydroxyl groups at C (1,2&5,6) sugar moiety are converted into acetal form through a reaction with dry acetone using phosphoric acid and anhydrous zinc chloride as catalysts producing 1,2:5,6-di-O-isopropyledine ?-D-glucofuranose(I). The five memberd ring acetal of C(5,6) is hydrolyzed with acetic acid (65%)and a reaction of the new product with sodium periodate is carried on to get an aldehyde moiety which is used to produce a new series of Schiff bases through reacting with different amino compounds such as 4-amino antipyrene . The suggested chemical structures of the prepared compounds are confirmed by using UV., FT

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