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
We investigate the interaction of proton with a solid target, describing the wake effects by taking fitted parameters with experimental values of energy loss function ELF for copper using the dielectric function of random phase approximation (RPA). The results exhibited a damped oscillatory behavior in the longitudinal direction behind the projectile. In addition, the wake potential becomes asymmetric around the z-axis with proton velocity values higher than Fermi velocity, as well as it depends on the position of projectile in cylindrical coordinates.
In its theoretical framework, this study dealt with the subjects of high commitment management and organizational excellence, as the study came in response to the growing developments and changes in the fields of management. It includes an analysis of correlation and effect between high commitment management, which has been attracting a lot of attention recently due to the intensifying rivalry between organizations because of certain external factors like globalization and world markets liberation, and its effect in achieving organizational excellence.
The practical framework, on the other hand, dealt with the analysis of correlation and effect between the study's variables. The problem
... Show MoreThis paper proposes a collaborative system called Recycle Rewarding System (RRS), and focuses on the aspect of using information communication technology (ICT) as a tool to promote greening. The idea behind RRS is to encourage recycling collectors by paying them for earning points. In doing so, both the industries and individuals reap the economical benefits of such system. Finally, and more importantly, the system intends to achieve a green environment for the Earth. This paper discusses the design and implementation of the RRS, involves: the architectural design, selection of components, and implementation issues. Five modules are used to construct the system, namely: database, data entry, points collecting and recording, points reward
... Show MoreA 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
... Show MoreThe research aims to demonstrate the quality of the auditor’s report by analyzing a number of models represented by the auditor’s report based on the Iraqi audit evidence and the auditor’s report in light of the application of international auditing standards for the report and the auditor’s report in light of the application of the International Auditing Standard 701, in addition to explaining the impact of applying the International Auditing Standard 701. International Auditing 701 in enhancing the quality of the auditor's report, and in order to reach these goals, a comparison was made on international experiences before and after the application of the standard in addition to the results of the questionnaire distribut
... Show MoreA series of coumarin derivatives linked to amino acid ester side chains were synthesized and evaluated of their antibacterial and antifungal activity. The coumarin derivatives was alkylated by the ethyl bromoacetate and then using potassium carbonate to get alkylated hymecromone. Conventional solution method for amide bond formation was used as a coupling method between the carboxy-protected amino acids with acetic acid side chain of coumarin derivatives. The DCC/ HOBt coupling reagents were used for peptide bond formation. The proposed analogues were successfully synthesized and their structural formulas were consistent with the proposed struct
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