A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.
After baking the flour, azodicarbonamide, an approved food additive, can be converted into carcinogenic semicarbazide hydrochloride (SEM) and biurea in flour products. Thus, determine SEM in commercial bread products is become mandatory and need to be performed. Therefore, two accurate, precision, simple and economics colorimetric methods have been developed for the visual detection and quantitative determination of SEM in commercial flour products. The 1st method is based on the formation of a blue-coloured product with λmax at 690 nm as a result of a reaction between the SEM and potassium ferrocyanide in an acidic medium (pH 6.0). In the 2nd method, a brownish-green colored product is formed due to the reaction between the SEM and phosph
... Show MoreThe theories and applications of speaker identification, recognition, and verification are among the well-established fields. Many publications and advances in the relevant products are still emerging. In this paper, research-related publications of the past 25 years (from 1996 to 2020) were studied and analysed. Our main focus was on speaker identification, speaker recognition, and speaker verification. The study was carried out using the Science Direct databases. Several references, such as review articles, research articles, encyclopaedia, book chapters, conference abstracts, and others, were categorized and investigated. Summary of these kinds of literature is presented in this paper, together with statistical analyses
... Show MoreRheumatoid arthritis (AR) is one of the chronic diseases resulting in many complications such as cardiovascular disease (CVD). Any change in the lipid profiles and myocardial markers indicates cardiovascular disease risk, so this study is designed to monitor the pattern of lipid profiles and myocardial markers in newly diagnosed RA patients. Blood samples were collected from 70 Iraqi patients newly diagnosed with rheumatoid arthritis (male and female) and 30 healthy served as control. These individuals were aged 35-65 years. The serum samples were obtained to determine myocardial markers; included troponin, creatinine kinase (CK), lactate dehydrogenase (LDH), and glutamic oxaloacetic transaminase GOT; and lipid profiles; such as choleste
... Show MoreSchiff bases (Sh1-Sh3) have been synthesized (p-aminophenol) was condensed with different aromatic aldehyde in ethanol inthe presence of glacial acetic acid as catalyst. These Schiff bases on treatment with monochloroacetyl choride gave 3-chloro-1-(4-hydroxyphenyl)-4-(substituted)azetidin-2-one(Az4-Az6), with αmercaptoacetic acid gave 3-(4-hydroxyphenyl)-2-( substituted)thiazolidin-4-one (Th7-Th9) and with anthranilic acid gave 3-(4-hydroxyphenyl)-2(substituted)-2,3-dihydroquinazolin-4(1H)-one (Qu10-Qu12). The purity of the derivatives was confirmed by TLC. The some compoundsidentify by (FT-IR and1H, 13C-NMR) data. Some of derivatives were evaluated activity against several microbesto determine ability to inhibit bacterial in some h
... Show MoreIn this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan
... Show MoreThe present study aims at identifying the styles, procedures of Iraqi universities to avoid plagiarism and evaluate these steps, also to evaluate the form prepared by the Directory of Scientific Supervision and Evaluation, Ministry of Higher Education and Scientific Research. The study uses documentary style, 150 teachers in the following colleges (Education Ibn Rushd, Languages and Arts) in university of Baghdad whom already used the aforementioned list were the sample of the study and they asked to give their opinions about the list.The study consists of five sections, first one deals with general view, second explains plagiarism and its types, shapes and reasons,third tackles with ways of detecting plagiarism, its programs, consequences
... Show MoreA novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec
... Show MoreThe inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati
... Show MoreIn our article, three iterative methods are performed to solve the nonlinear differential equations that represent the straight and radial fins affected by thermal conductivity. The iterative methods are the Daftardar-Jafari method namely (DJM), Temimi-Ansari method namely (TAM) and Banach contraction method namely (BCM) to get the approximate solutions. For comparison purposes, the numerical solutions were further achieved by using the fourth Runge-Kutta (RK4) method, Euler method and previous analytical methods that available in the literature. Moreover, the convergence of the proposed methods was discussed and proved. In addition, the maximum error remainder values are also evaluated which indicates that the propo
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