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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
Sat Dec 30 2023
Journal Name
Basrah Journal Of Surgery
Can Hyaluronic acid gel enhance wound healing faster than Advanced Platelets Rich Fibrin following surgical removal of impacted mandibular third molars? A Randomized Controlled Trial
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Publication Date
Wed Jan 11 2023
Journal Name
Healthcare
Short-Term (4 Day) Effects of Oral Rinsing with Miswak and Green Tea on Gingival Crevicular Fluid Flow and IL-1β Levels: A Pilot Study
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Despite the antiplaque effect of mouth-rinsing with a combination composed of miswak (Salvadora persica L.) and green tea (Camellia sinensis var. assamica) extracts, no data are available regarding its effect on gingival tissue at the molecular level. This pilot study aimed to assess the effect of oral rinsing with this combination on gingival crevicular fluid (GCF) flow and IL-1β levels. Ten subjects rinsed with either the combination, 0.12% chlorhexidine gluconate (CHX) or distilled water without toothbrushing for 4 days after receiving baseline polishing. GCF IL-1β concentration, influx, resting volume and plaque quantity were measured at baseline and after 4 days for each intervention. No significant differences in GCF flow or

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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Preparation, Study and Theortical Treatment of Co(II) Ni(II) Cu(II) and Zn(II) Schiff Base Coplexes with Sodium [N-(hydroxyl naphtholidine) Glycine imino].
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Anew Schiff base (NaHL) has been prepared from the reaction between the salt of amino acid glycine with 2-hydroxy naphthaldehyde. By tridentate Schiff base of (ONO), donors were characterized by using U.V and spectrophotometer techniques. Complexes of Co(II) Ni(II) Cu(II) and Zn(II) ion with the ligand have been prepared, these complexes were identified by infrared, electronic spectral data, elemental analysis, magnetic moments, and molar conductivity measurements. It is concluded from the elemental analysis that all the complexes have (1:2) [metal:ligand] molar ratios, octahedral, with the exception to Zn(II) complex which have (1:1)[metal:ligand] molar ratio.

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Publication Date
Wed Jun 19 2019
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS
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SYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS

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Scopus
Publication Date
Tue Mar 14 2023
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Some Transition Metal Complexes with a New2-(1,2-dihydroxyethyl-1-(2-mercaptophenyl)-5-(2 mercaptophenylimino)-2,5-dihydro-1H-pyrrol-3,4- diol.
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2-(1,2-dihydroxy ethyl -1- (2-mercaptophenyl)-5-(2-mercaptophenyl imino)-2,5-dihydro-1H-pyrrol-3,4-diol(H2L`)a lactam derivative of L-ascorbic acid was prepared by reaction of 5,6-O-isopropylidene L-ascorbic acid with 2-amino thiophenol in a mole ratio of (1:2) respectinely. A series of new metal complexes of this ligand (H2L`) were prepared by a reaction with the chlorides of Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II). The new ligand and its metal complexes were characterized by C.H.N.,1H and 13C NMR, IR as well as UV-Visible spectra and mass spectra of Ni(II) and Zn(II) complexes was also done. Atomic absorption of the metal percentage, electrical conductivity and magnetic measurements at room temperature was ca

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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Synthesis,Structural and Biological studies of 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethyl anline with some transition metal ions
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The present work includes the preparation and characterization of{Co(II) , Ni(II), Pd(II), Fe(III) , Ru(III),Rh(III), Os(III) , Ir(III) , Pt(IV) and VO(IV)}complexes of a new ligand 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethylanline (PAD). The product (PAD) was isolated,studies and characterized by phsical measurements,i.e., (FT-IR), (UV) Spectroscopy and elemental analysis(C.H.N). The prepared complexes were identified and their structural geometric were suggested in solid state by using flame atomic absorption, elemental analysis(C.H.N), (FT-IR) and (UV-Vis) Spectroscopy, as well as magnetic susceptibility and conductivity measurements . The study of the nature of the complexes formed in( ethanolic solution) following t

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Publication Date
Thu Dec 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Microwave Preparation, Spectral Studies and Antimicrobial Activities Evaluation of Mn(II),Ni(II), Hg(II),Co(II) and Cu(II) Complexes with Schiff Base Ligand
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New Schiff base  and their  Mn(II),Co(II),Ni(II), Cu(II) and Hg(II) complexes formed by the condensation of  O-phathaldehyde and ethylene diamine  (2:1)  to give  ligand (L1) in the first step ,then the ligand (L1) with  2- aminophenol (1:2) to give ligand (L2) were prepared by classic addition through microwave method . These compounds (Ligands and complexes) have been diagnosed electronic spectra, FT-IR, 1H-&13C-NMR (only ligand), magnetic susceptibility, elemental microanalysis and molar conductance measurements. Analytical values displayed that all the complexes appeared (metal: ligand) (1:1) ratio with the six chelation. All the compounds appear a high activity versus four types of bacteria suc

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
sw uobaghdad edu iqSynthesis and Characterization of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II) Complexes with Symmetrical Schiff base
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New binuclear Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II) Complexes of N2S2 tetradentate or N4S2 hexadentate symmetric Schiff base were prepared by the condensation of butane-1,4-diylbis(2-amino ethylcarbamodithioate) with 3-acetyl pyridine. The complexes having the general formula [M2LCl4] (where L=butane-1,4-diyl bis (2-(z)-1-(pyridine-3-ylethylidene amino))ethyl carbamodithioate, M= Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II)), were prepared by the reaction of the mentioned metal salts and the ligand. The resulting binuclear complexes were characterized by molar conductance, magnetic susceptibility ,infrared and electronic spectral measurements. This study indicated that Mn(II), Ni(II) and Cu(II) complexes have octahedral g

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Laser
Experimental Study of Spatial Self-Phase Modulation (SSPM) Based on Laser Beam and Hybrid Functionalized Carbon Nanotubes/Silver Nanoparticles (F-Mwcnts/Ag-Nps) Acetone Suspensions
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Focusing of Gaussian laser beam through nonlinear media can induce spatial self- phase modulation which forms a far field intensity pattern of concentric rings. The nonlinear refractive index change of material depends on the number of pattern rings. In this paper, a formation of tunable nonlinear refractive index change of hybrid functionalized carbon nanotubes/silver nanoparticles acetone suspensions (F-MWCNTs/Ag-NPs) at weight mixing ratio of 1:3 and volume fraction of 6x10-6 , 9x10-6 , and 18x10-6 using laser beam at wavelength of 473nm was investigated experimentally. The results showed that tunable nonlinear refractive indices were obtained and increasing of incident laser power density led to increase the nonlinear refractive inde

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Spectroanalytical Studies of a New Azodye Derived From 2-Amino-6-ethoxybenzothiazole and 4Chloro-3,5-dimethylphenol and its Complexes With Fe (III) Ion
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   This study involves the synthesis of new azodye, derived from 2-Amino-6ethoxybenzothiazole and 4-Chloro-3,5-dimethylphenol . The characterization of dye has been described by C.H.N. The TG , IR and Visible. spectroscopic techniques .The acid-base properties were studied at different pH values . The ionization and protonation constants of dye were determined. Solvents effects were also studied at different solvents polarities . The optimum conditions of this formation of complex with Fe(III) were investigated . The analytical applications of this azodye , were studied like; using it as acid-base indicator , and for the determination of nitrite ions

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