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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
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Conceptual Service Level Agreement Mechanism to Minimize the SLA Violation with SLA Negotiation Process in Cloud Computing Environment
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Online service is used to be as Pay-Per-Use in Cloud computing. Service user need not be in a long time contract with cloud service providers. Service level agreements (SLAs) are understandings marked between a cloud service providers and others, for example, a service user, intermediary operator, or observing operators. Since cloud computing is an ongoing technology giving numerous services to basic business applications and adaptable systems to manage online agreements are significant. SLA maintains the quality-of-service to the cloud user. If service provider fails to maintain the required service SLA is considered to be SLA violated. The main aim is to minimize the SLA violations for maintain the QoS of their cloud users. In this res

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of International Oral Health
Endothelin-1 is a surrogate biomarker link severe periodontitis and endothelial dysfunction in hypertensive patients: The potential nexus
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Aim and Objectives: The objective of this study was to illustrate the link between periodontitis (PO) and endothelial dysfunction in hypertensive patients. Materials and Methods: This cross‑sectional study involved 53 hypertensive patients with or without PO compared with 28 healthy controls. On the basis of the study protocol, the participants were divided into three groups: Group (1): 24 patients with hypertension only, Group (2): 29 patients with hypertension and PO, and Group (3): 28 healthy controls. Lipid profile, endothelin‑1 (ET‑1), and high‑sensitivity C‑reactive protein (hs‑CRP) were measured. Blood pressure and body mass index (BMI) were evaluated. Diagnostic criteria of severe PO periodontal indices including plaque

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Publication Date
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
The Efficacy of Poppy, Papaver nudicaule extract as an Anesthetic for the Common Carp, Cyprinus carpio
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Aqueous extract of poppy plant) Papaver nudicaule) with five concentrations (50, 100, 150, 200 and 250) mg/l were used to anesthetize fingerlings of the common carp Cyprinus carpio (Mean total length 8.91 ± 0.31 cm and mean total weight 7.72 ± 1.19 gm) instead of the traditional use of MS-222. Results showed that extracted solution of poppy have partial and overall anesthesia effect on these fishes with inverse relationship between the concentrations used and the time needed to reach partial and overall anesthesia, and also direct relationship between concentrations used and time needed for fish recovery. Best results were obtained by using a concentration of 250 mg/l, where time for partial anesthesia was 8 ± 1.52 m

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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
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Benzimidazole Derivatives
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In this paper the new starting material 2-(5-chloro-1H-benzo[d]imidazole-2-yl) aniline (1) was synthesized by the condensation reaction of 4-chloro-o-phenylenediamine and anthranilic acid .The new Mannich base derivatives were synthesized using formaldehyde and different secondary amines to synthesize a new set of benzimidazole derivatives(2-5). Also, the new Schiff-base derivatives (6-10) were synthesized from the reaction of compound (1) with various aromatic aldehydes and the closure-ring was done successfully using mercapto acetic acid to get the new thiazolidine derivatives(11-12).These new compounds were characterized using some physical techniques like:FT-IR Spectra and 1HNMR Spectra.

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Publication Date
Tue May 12 2020
Journal Name
International Journal Of Pharmaceutical 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
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
Synthesis of New Mannich Bases from Indole Derivatives
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This work includes two steps of synthesis, the first one is the synthesis of indole which was prepared according to literature of the reaction of phenyl hydrazine with acetaldehyde in glacial acetic acid afforded phenyl hydrazone of acetaldehyde , this product was fused with zinc chloride to give the indole.Reaction of cyclohexanone with phenyl hydrazine using the same procedure for the preparing giving 1,2,3,4-Tetrahydrocarbazole.Second step involved synthesis of a series of (17) of mannich bases derivatives of indole and 1,2,3,4-Tetrahydrocarbazle. Mannich reaction involves the condensation of aldehyde usually formaldehyde with different secondary amine and with compound containing an activated hydrogen.The reaction illustrated by the fo

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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
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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