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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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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.

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Publication Date
Sun Dec 19 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Compounds Derived from Amoxicillin and Evaluation of its Biological Activity
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Amoxicillin 1 was treated with thiosemicarbazide and Phosphoryl chloride to obtain a new derivatives that contains 1,3,4-thiadiazole moiety 2. Schiff bases compounds were synthesized by the reaction of compound 2 with different aldehydes such as benzaldehyde and some substituted Benzaldehyde; p-hydroy, p-Chloro, p-Nitro, p-Dimethylamino, p-Methyl, p-Methoxy, p-Ethoxy to give compounds 3a-h. The obtained compounds have tested towards gram -ve and gram +ve bacteria. The compound shows good to moderate result towards the bacteria.

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Publication Date
Wed Mar 18 2009
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and Mesomorphic Behavior of Some Novel Compounds Containing 1,3,4-Thiadiazole and 1,2,4-Triazole Rings
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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Box and Jenkins use models to predict the numbers of patients with hepatitis Alvairose in Iraq
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The time series of statistical methods mission followed in this area analysis method, Figuring certain displayed on a certain period of time and analysis we can identify the pattern and the factors affecting them and use them to predict the future of the phenomenon of values, which helps to develop a way of predicting the development of the economic development of sound

The research aims to select the best model to predict the number of infections with hepatitis Alvairose models using Box - Jenkins non-seasonal forecasting in the future.

Data were collected from the Ministry of Health / Department of Health Statistics for the period (from January 2009 until December 2013) was used

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Publication Date
Wed Sep 22 2021
Journal Name
International Journal Of Corrosion And Scale Inhibition
Synthesis of a CoO–ZnO nanocomposite and its study as a corrosion protection coating for stainless steel in saline solution
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Reaxys Chemistry database information SciVal Topics Metrics Abstract A novel CoO–ZnO nanocomposite was synthesized by the photo irradiation method using a solution of cobalt and zinc complexes and used as a coating applied by electrophoretic deposition (EPD) for corrosion protection of stainless steel (SS) in saline solution. The samples were characterized using powder XRD, scanning electron microscopy (SEM) and electrochemical polarization. It was also found that the coating was still stable after conducting the corrosion test: it contained no cracks and CoO–ZnO nanocomposites clearly appeared on the surface. SEM showed that the significant surface cracking disappeared. XRD confirmed that CoO–ZnO nanocomposites comprised CoO and Zn

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Publication Date
Thu Sep 05 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Antibacterial Study of New 4-Thiazolidinone and Tetrazole Compounds Derived from Thiosemicarbazone and Hydrazones
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A new 4-thiazolidinone, substitutedbenzylidene-thiazolidinone and tetrazole were synthesized from thiosemicarbazone and hydrazone. The thiosemicarbazone was prepared by the reaction of thiosemicarbazide with aldehyde derivative from L-ascorbic acid in absolute ethanol using glacial acetic acid as a catalyst. 1, 3-thiazolidin-4-ones were synthesized from the condensation of thiosemicarbazones with chloroacetic acid in presence of anhydrous sodium acetate. A 1, 3- thiazolidine-4-one was reaction with several 4-substitutedaldehydes to produce new derivatives with a double bond at the position-5 of the 4-thiazolidinone ring. While the tetrazole compounds were synthesized by 1, 3-cycloaddition reaction of sodium azide and hydrazone compounds in

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Publication Date
Mon Jun 10 2024
Journal Name
Iraqi Journal For Computer Science And Mathematics
Solving tri-criteria: total completion time, total late work, and maximum earliness by using exact, and heuristic methods on single machine scheduling problem
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The presented study investigated the scheduling regarding  jobs on a single machine. Each  job will be processed with no interruptions and becomes available for the processing at time 0. The aim is finding a processing order with regard to jobs, minimizing total completion time , total late work , and maximal tardiness  which is an NP-hard problem. In the theoretical part of the present work, the mathematical formula for the examined problem will be presented, and a sub-problem of the original problem of minimizing the multi-objective functions  is introduced. Also, then the importance regarding the dominance rule (DR) that could be applied to the problem to improve good solutions will be shown. While in the practical part, two

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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
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), soft

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Publication Date
Thu Aug 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Inhibition of bacterial growth around gutta percha cones by different antimicrobial solutions using antibiotic sensitivity test (An in vitro study)
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Background: Decontamination of gutta percha cones was important factor for success of root canal treatment. The aim of the present in vitro study was to identify and to compare the antimicrobial effect of following disinfection solutions: 0.2% chlorhexidine gluconate, Iodine, tetracycline hydrochloride solution, EDTA & formocresol mixed with zinc oxide eugenol, on E faecalis, E coli and Candida albicans using sensitivity test Materials and Methods: Three types of microorganisms were isolated from infected root canals (E faecalis, E coli and Candida albicans) and cultured on Mueller Hinton agar petri-dishes. Disinfection of gutta percha cones done by immersion in six disinfection solutions (six groups), the groups are: distill water (used a

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Publication Date
Tue Dec 11 2018
Journal Name
Baghdad Science Journal
Water flow velocity and oxide film formation effect on copper pipe corrosion
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An overall mathematical model for copper pipe corrosion in flowing water was derived based on mass transfer fundamentals where we introduced the effects of boundary layer velocity, bulk flow velocity and the surface oxide protective film on the corrosion rate. A set of experiments were conducted in a straight 10mm diameter copper pipe, flow of water include six velocities of maximum value 7.33m/sec at 200C and 350C. The good agreement between the calculated and experimental corrosion rate values were achieved , the agreement reached 92% .

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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Effect of Hydroxyapatite Coatings on Corrosion Behavior for Biotype 316L SS Used in Orthopaedic Applications
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Electrochemical corrosion of hydroxyapatite (HAP) coated performance depends on various parameters like applied potential, time, thickness and sintering temperature. Thus, the optimum parameters required for the development of stable HAP coatings was found by using electrophoretic deposition (EPD) technique. This study discusses the results obtained from open circuit potential-time measurements (OCP-time), potentiodynamic polarisation and immersion tests for all alloy samples done under varying experimental conditions, so that the optimum coating parameters can be established. The ageing studies of the coated samples were carried out by immersing them in Ringer’s solution for a period of 30 days indicates the importance of stable HAP c

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