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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 Mar 01 2026
Journal Name
Case Studies In Thermal Engineering
Dynamic thermal modelling of energy storage unit based on PCM under single or two-phase flow conditions
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Phase change materials are extensively studied for use in low-, mid-, and high-temperature applications due to their melting and solidification temperatures, latent heat, and thermophysical properties. This work aims to explore the energy stored, or released and their duration for the energy storage unit formed of a phase change material surrounding a tube within which a hot or cold, single or Two-Phase fluid flows, serving as a heat source or sink. The 3D axial transient thermal analysis of the energy storage unit is performed using the finite element method via a MATLAB-developed computer program. The effects of single- or Two-Phase fluid flow on temperature distribution, solidification, melting duration, and energy stored within phase ch

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Cytotoxic Assay of Nigella sativa Leaf Callus Extract (Thymol) on Hep-2 Cell Line Using ELISA Assay
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Extract from cell culture of medicinal plant like Nigella sativa have been assessed for its cytotoxic properties. Thymol is likely responsible for the theraputic effects of  Nigella sativa leaf callus extract. In this short study the inhibitory effect of Nigella sativa leaf callus extract (Thymol) has been studied on Human Lorgnx Epidrmoid Carcinoma (Hep-2) cell line during different exposure period of time (24, 48 and 72 hrs.) using different concentration of the extract (1000, 500, 400, 300, 200 and 100 µg/ml). The optical density of the Hep-2 cells has been readed on 492 nm wave length. Thymol –induced cytotoxicity was (500 µg/ml) which inhibit cell growing compared to the control and this

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Publication Date
Tue Jul 31 2012
Journal Name
Journal Of The College Of Education - University Of Tikrit
Synthesis, Spectroscopic and Biological Studies of some Metal Complexes with 1-phenyl-2(1-phenyl ethylidene) hydrozine.
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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Applied Study on Analysis of Fixed, Random and Mixed Panel Data Models Measured at specific time intervals
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This research sought to present a concept of cross-sectional data models,  A crucial double data to take the impact of the change in time and obtained from the measured phenomenon of repeated observations in different time periods, Where the models of the panel  data were defined by different types of fixed , random and mixed, and Comparing them by studying and analyzing the mathematical relationship between the influence of time with a set of basic variables Which are the main axes on which the research is based and is represented by the monthly revenue of the working individual and the profits it generates, which represents the variable response And its relationship to a set of explanatory variables represented by the

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Clinical And Experimental Dentistry
Bond strength of a new Kevlar fiber-reinforced composite post with semi-interpenetrating polymer network (IPN) matrix
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Publication Date
Thu Jun 01 2023
Journal Name
Iraqi Journal Of Physics
Monitoring Land Surface Temperature (LST) and Land Cover of Basra Province using Remote Sensing Technique and GIS
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This study investigates the changes occurring in the province of Basra using geospatial methods and analyzes the variations in land surface temperature among the various types of land cover. For the months of July and December in the years 2013 and 2021, Landsat images were used in Landsat 8 OLI/TIRS, and satellite images were processed using ArcGIS 10.8 software. The study's categories for land use and land cover were generated through the application of supervised classification techniques, and the land surface temperature was calculated using data from a satellite sensor's brightness temperature. According to the study's findings, there has been an increase in urban areas (including barren land). From 2013 to 2021, a greater correlati

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Publication Date
Tue Sep 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Microwave Assisted Demulsification of Iraqi Crude Oil Emulsions Using Tri-octyl Methyl Ammonium Chloride (TOMAC) Ionic Liquid
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In the present work, the efficiency of Tri-octyl Methyl Ammonium Chloride (TOMAC) ionic liquid was investigated as new and green demulsifier for three types of Iraqi crude oil emulsions (Nafut Khana (NK), Kirkuk and Basrah). The separation efficiency was studied at room temperature and by using microwave heating technique. Several batch experiments were done to specify the suitable conditions for the emulsification and demulsification which were specified as 45 minutes and 3000 rpm for crude oil emulsification while the ionic liquid doses were (500,300,150,50) ppm and the conditions of microwave heating were 1000 watt and 50 second as irradiation time. The results were very encouraging especially for NK and Kirkuk crude oil emulsions whe

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Publication Date
Sun Oct 26 2025
Journal Name
Al-manar Journal Of Medical And Applied Sciences
Synthesis and Characterization of Vanillin Schiff Base Complexes with Paracetamol and Divalent Metal Ions: Antimicrobial Activity Study
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The work presented in this research deals with the synthesis and physico-chemical characterization of Schiff base ligand (HL) created from vanillin with p-aminoazobenzene containing (N, O) as donor atoms. The synthesis ligand (HL) was characterized by the CHN, (FT-IR), (UV-Vis), (1H,13C-NMR) and mass spectroscopy, in addition the melting point were used to charac-terize the Schiff base. A series of mixed metal ligands complexes were formed by using Schiff base ligand (HL) as primary ligand and Paracetamol (PAR) as a secondary ligand with five divalent metal ions; Ni, Cu, Zn, Cd(II) and Hg. The formed complexes were characterized by using some analytical and standard spectroscopic methods; molar conductivity, magnetic susceptibil-ity, FT-IR,

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Publication Date
Sat Oct 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Biological Activity of New Ligand     Derived from 4-‎(Dimethylamino) Benzaldehyde and Nano Copper Complex
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الصيغة العامة للمعقدات الجديدة [M2(BDS)Cl4] الناتجة من تفاعل الليكاند الجديد] ن1,ن4-ثنائي(1أ –بنزو]د[ اميدازول-2-يل)-ن1,ن4-ثنائي(4-ثنائي مثيل امينو) بنزيل) سكسنمايد[ (BDS) مع الايونات الفلزية الكادميوم, الكوبلت, الزئبق, النحاس والنيكل. تم اشتقاق هذا الليكاند من تفاعل المواد الثلاث 4-(ثنائي ميثيل أمينو) بنزالدهيد، 2-أمينو بنزيميدازول، وكلوريد السكسينيل. تم تشخيص المركبات باستخدام مطيافية طيف الاشعة تحت الحمراء وطيف الرن

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Identification of New 2-Substituted-1,3,4-Oxadiazole Compounds from Creatinine and Study Their Antioxidant Activities
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