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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis and Biological Activity of New Imidazaldinone Derivatives
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A research include of synthesized five member ring, which has been synthesized by condensation of 2-(1-(4- hydroxyphenyl) ethylidene)hydrazine-1-carbothioamide[I] with α-chloro ethylacetate in sodium acetate (fused) to form ethyl 2-(4-(1-((4-oxo-2-thioxopyrrolidin-3-ylidene)hydrazono) ethyl)phenoxy)acetate [II]. After that reacted [II]with hydrazine hydrate to resulting compound [III]. Compound [III] was refluxed with 4-aminobenzoicacid in excess of phosphorus oxy chloride give compound [IV],the later compound [IV] interact with acetyl acetone or ethylacetoacetate give to pyrazole and pyrazoline derivatives[V],[VI]. While when reacted with different aromatic aldehydes and one ketone consistence Schiff base derivatives [VII]a-e . The FTIR a

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Microbiological studies of a new naphthoquinone semicarbazone derivatives
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The antimicrobial activity of two naphthoquinone semicarbazone derivatives (Two newly synthesized compounds) have been studied by using tube — diluation and disc plate technique. The effect of those derivatives upon pathogenic microorganism iso-lated from specimen(urine iwounds,stool, swabs, throat ....etc) have been studied also in comparison with the antibiotics (amikacin,ampicillin, carbencillin, cephalothin, cefoxitin,clindamycin ,erythromycin,gentamycin,penicillin,tetracylin and tri-methoprim. It was shown that derivative(1) had more effective against micro organ-ism than derivative(11).

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Morpholine Derivatives
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In this paper a new series of morpholine derivatives was prepared by reacting the morpholine with ethyl chloro acetate in the presence triethylamine as a catalyst in benzene gave morpholin-N-ethyl acetate(1) which reacted with hydrazine hydrate in ethanol, and gave morpholin-N-ethyl acetohydrazide (2) . Morpholin-N-aceto semithiocarbazide (3) were prepared by reacting compound(2) with ammonium thiocyanate , concentrated hydrochloric acid and ethanol as a solvent .Compound (3) reacted with sodium hydroxide and hydrochloric acid to give 5-(morpholin-N-methylene)-1H-1,2,4-triazole-3-thiol (4) .The new series of 1,2,4-triazol derivatives (5-8) was synthesized by reaction of compound(4) with formaldehyde , DMF as a solvent and different

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Antimicrobial Evaluation for New Esters Derivatives Containing Two 1, 3, 4-Oxadiazole Units
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     This work includes the synthesis of new ester compounds containing two 1,3,4-oxadiazole rings, 15a-c and 16a-c. This was done over seven steps, starting with p-acetamido-phenol 1 and 2-mercaptobenzoimidazole 2. The structure of the products was determined using FT-IR, 1H NMR, and mass spectroscopy. The evaluation of the antimicrobial activities of some prepared compounds was achieved against four types of bacteria (two types of gram-positive bacteria; Staphylococcus aureus and Bacillus subtilis, and two types of gram-negative bacteria, Pseudomonas aeruginosa and E. Coli), as well as against one types of fungus (C. albino). The results show moderate activit against the study bacteria, and the theoretical analysis of the toxi

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Publication Date
Sat Jun 01 2024
Journal Name
Journal Of Research In Dental And Maxillofacial Sciences
Relationship between Third Molar Impaction and Extraction, and Awareness about the Associated Potential Risks
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Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Corrosion Effective of Condensed Synthetic Automotive Solution Containing Selective Organic Component Mixtures on Al-alloys
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Abstract

 This work involves studying the effect of adding some selective organic component mixture on corrosion behavior of pure Al and its alloys in condensed synthetic automotive solution (CSAS) at room temperature. This mixture indicates the increasing of octane number in previous study and in this study show the increasing in corrosion resistance through the decreasing in corrosion rate values.

Electrochemical measurements were carried out by potentiostat at 3 mV/sec to estimate the corrosion parameters using  Tafel extrapolation method, in addition to cyclic polarization test to know the pitting susceptibility of materials in tested medium.

The cathodic Tafel slope

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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY OF BASIC CHEMICAL COMPONENTS AND ANTIMICROBIAL ACTIVITY OF LEMONGRASS LEAVES (Cymbopogon citratus): STUDY OF BASIC CHEMICAL COMPONENTS AND ANTIMICROBIAL ACTIVITY OF LEMONGRASS LEAVES (Cymbopogon citratus)
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The study aimed to evaluate the antimicrobial activity using different concentrations of aqueous and alcoholic extracts of dried lemongrass leaves. Chemical phytochemical tests were performed for aqueous and alcoholic extracts of lemongrass. Antimicrobials activity was tested using agar disc diffusion method against Escherichia coli and Staphylococcus aureus. The results of the study showed that the aqueous extract of dried lemon leaves was highly effective (P≤0.05) against S. aureus, as the inhibition diameter was 22 mm for 50 dilution, while the inhibition diameter decreased to 15 mm for concentration 100. As for the alcoholic extract only, the diameter of inhibition decreased significantly (P≤0.0

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
Testing the cytotoxic potential of biosynthesized nanoparticles using Conocarpus erectus Leaves against human breast cancer cells
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Publication Date
Sun Aug 11 2024
Journal Name
Al-salam Journal For Medical Science
A review of recent developments in pharmaceutical chemistry on biological evolution of tetrazole derivatives
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This review sums up the developments in the biological activity of tetrazole active derivatives in recent days. Some of the deliberated derivatives of tetrazole are at present actively scientifically studied; some of them have biological activity that enables them to be studied further in the future as a drug for various biological activities. This review seeks to offer a comprehensive analysis of the efficacy and clinical advantage of biological activity for tetrazole derivatives.

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Publication Date
Thu Sep 11 2025
Journal Name
Plant Science Today
Antioxidant and cytotoxic potential of n-butanol fraction of Amaranthus viridis
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Amaranthus viridis (F. Amaranthaceae), usually known as slender amaranth. It is a multifunctional vegetable that grows in tropical and subtropical areas, sustaining stressful conditions, especially drought, producing a wide array of secondary metabolites: phenolics, terpenes, carotenoids and others, which are responsible for various therapeutic effects.  Aerial parts were defatted with hexane, then the defatted residue was extracted in the Soxhlet using 80 % aqueous ethanol. Ethanolic extract was sequentially and repeatedly partitioned with solvents of different polarities: chloroform, ethyl acetate and n-butanol. Then, the n-butanol fraction was hydrolyzed using reflex with 10 % aqueous HCl for 6 hrs. The unhydrolyzed and hydrolyz

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