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
The purpose of the present work is to calculate the expectation value of potential energy for different spin states (??? ? ???,??? ? ???) and compared it with spin states (??? , ??? ) for lithium excited state (1s2s3s) and Li- like ions (Be+,B+2) using Hartree-Fock wave function by partitioning techanique .The result of inter particle expectation value shows linear behaviour with atomic number and for each atom and ion the shows the trend ??? < ??? < ??? < ???
Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f
... Show Morehe research specifies important subjects which contribute in improvement of productive performance in industrial companies through study and analysis of relationships and effect between dimensions of physical work environment and industrial operations flexibility in the leathers industries company. To reach these goals the information are collected is questionnaire prepared for this purpose as a tool to analyze the practical results and are recorded for a sample of 118 persons from employees. The research uses the statistical methods and analyzes the information by using SPSS system. The research reached to many conclusions; the important one is the weakness of the company to make in to account the physical envir
... Show MoreSulphated zirconia (SZ) is one of the most important solid acid catalysts was synthesize at different operating conditions, different calcination temperature and sulfonating time has been used. The prepared catalyst was distinguished by X-ray Diffraction (XRD), particle size and morphology of catalyst were checked by atomic force microscopy (AFM) and scanning electron microscopy (SEM) respectively, in addition to analysis by (DTA) Differential thermally and Energy Dispersive X-Ray (EDX). Finally, the N2 adsorption-desorption was used to measure the surface area (BET) and pore volume. High degree of tetragonal crystallinity was obtained 90 %, and surface area of 169 m2/g and pore volume of 0.39 cm3g-1 at 600°C calcination temperature for 3
... Show MoreThe research aims to assess the local accounting procedures related in one of developments that have taken place, and largely on the structure of the Iraqi economic activity. But a partnership between the (public and private sector), or one of the types of joint arrangements, and through the use of the analytical method and extrapolate the reality of the accounting treatments in Company research sample. Research found to a number of conclusions that the unified accounting system applied in the economic units that deal with contracting joint arrangements formula suffers from obvious shortcomings, and reflected the common arrangements suffer from obvious shortcomings. and reflected on the quality of financial reporting, and the urgent need
... Show MoreIn this research tri metal oxides were fabricated by simple chemical spray pyrolysis technique from (Sn(NO3)2.20 H2O, Zn(NO3)2.6 H2O, Cd(NO3)2.4 H2O) salts at concentration 0.1M with mixing weight ratio 50:50 were fabricated on silicon substrate n-type (111). (with & without the presence of grooves by the following diemensions (20μm width, 7.5μm depth) with thickness was about ( 0.1 ±0.05 µm) using water soluble as precursors at a substrate temperature 550 ºC±5, with spray distance (15 cm) and their gas sensing properties toward H2S gas at different concentrations (10,50,100,500 ppmv) in air were investigated at room te
... Show MoreCOVID-19 is an infectious pandemic disease which is caused by the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Up to date, scientists are trying to identify a new specific antiviral drug to overcome this disease. Different methods are under study and evaluation in the entire world to control the virus, including blood plasma, blood purification, and antimicrobial and antiviral agents; however, there are no approved drugs yet. This review is focused on the conducted clinical trials worldwide, including the Iraq- Kurdistan region, China, USA, and Europe, to fi
... Show MoreSildenafil, tadalafil, and vardenafil are phosphodiesterase type 5 enzyme (PDE-5) inhibitors used for the treatment of male erectile dysfunction. This present study aims to investigate 55 herbal products indicated for men’s sexual health from the Malaysian market for adulteration of PDE-5 inhibitors and analogues. The screening and identification of 20 PDE-5 inhibitors and analogues in herbal products of various forms (powder, capsules, tablets, and pastels) were conducted using gas chromatography–electron impact-mass spectrometer (GC-EI-MS). The analysis has shown that 19 herbal products were adulterated with PDE-5 inhibitors and analogues. Unique ion fragmentations and the presence of molecular
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