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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
Thu Dec 20 2018
Journal Name
Advanced Electronic Materials
Scaling of High‐Performance Organic Permeable Base Transistors
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Organic permeable‐base transistors (OPBTs) show potential for high‐speed, flexible electronics. Scaling laws of OPBTs are discussed and it is shown that OPBT performance can be increased by reducing their effective device area. Comparing the performance of optimized OPBTs with state‐of‐the‐art organic field‐effect transistors (OFETs), it is shown that OPBTs have a higher potential for an increased transit frequency. Not only do OPBTs reach higher transconductance values without the need for sophisticated structuring techniques, but they are also less sensitive to parasitic contact resistances. With the help of a 2D numerical model, the reduced contact resistances of OPBTs are explained by a homogeneous injection of current acros

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of the statistical methods used to Forecast the size of the Iraqi GDP for the two sectors (public and private) for the period (2025-2016)
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Gross domestic product (GDP) is an important measure of the size of the economy's production. Economists use this term to determine the extent of decline and growth in the economies of countries. It is also used to determine the order of countries and compare them to each other. The research aims at describing and analyzing the GDP during the period from 1980 to 2015 and for the public and private sectors and then forecasting GDP in subsequent years until 2025. To achieve this goal, two methods were used: linear and nonlinear regression. The second method in the time series analysis of the Box-Jenkins models and the using of statistical package (Minitab17), (GRETLW32)) to extract the results, and then comparing the two methods, T

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Publication Date
Wed Oct 07 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Anti-Urease Activity of Essential oil and Phenolic compounds of Thymus vulgaris, Melaleuca alternifolia and Betula pendula against Proteus mirabilis isolates
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Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical Investigation and Pharmacological Activity of Solidago canadensis L. against H1N1 Virus, involving the Separation and Identification of Three New Compounds
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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Synthesis, Cytotoxicity, Xanthine Oxidase Inhibition, Antioxidant of New Pyrazolo{3,4 d}Pyrimidine Derivatives
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         Allopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound  ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A4), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new  compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A30) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A46). The structure of prepared compounds were confirmed by (FT-IR)

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Publication Date
Sat Jul 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
The Effect of the Combination of Organic Fertilizer and Spraying with Silicon and Calcium on the Growth and Production of Three Cultivars of Beet
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Abstract<p>Field experiments were carried out for the autumn season 2022- 2021 in the field of College of Agricultural Engineering Sciences - University of Baghdad - Jadiriyah Complex –Station A- to study a combination of organic fertilizer (Vermicompost) and cow manure as well as a control treatment (soil only) intertwined with Spraying with silicon, calcium and distilled water (control) in the growth and production of three cultivars of beet (Cylindra, Dark Red, Red) within the design of Completely Randomized Block Design at three replications, The number of treatments was 9 for each replicate. The means were compared according to the least significant difference (L.S.D) at a probability lev</p> ... Show More
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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives
The effect of adding some organic and mineral substances to calcareous soil on adsorption and desorption of copper and its removal efficiency from soil
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Publication Date
Sun May 15 2022
Journal Name
Revistabionatura
Synthesis and characterization of azo liquid crystal compounds based on 5H-Thiazolo [3,4-b][1,3,4] thiadiazole unit
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A calamitic symmetric liquid crystalline consisting of an azo group containing 5H-Thiazolo[3,4-b][1,3,4]thiadiazole moiety compound[III] was synthesized via sequence reactions starting from reaction terephthaldehyde with mercaptoacetic acid and thiosemicarbazide in the presence of concentrated sulfuric acid to synthesized 5,5'-(1,4-phenylene)bis(5Hthiazolo[4,3-b][1,3,4]thiadiazol-2-amine)[I] then the azo compound [II] synthesized by coupling between diazonium salt of the compound [I] with phenol at (0-4) ̊C., after that the compound [III] was synthesized by the reaction of the compound [II] with methyl bromide in alkaline media. The compounds are characterized by melting points, FTIR and 1HNMR spectroscopy. The mesomorphic behavior was stu

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Publication Date
Thu Jun 08 2017
Journal Name
International Journal Of Applied Chemistry
Synthesis and characterization of some New Oxazepine Compounds Containing 1,3,4-Thiadiazole Ring Derived form D-Erythroascorbic Acid
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This search include the synthesis of some new 1,3-oxazepine derivatives have been prepared, starting from reaction of L-ascorbic acid with dry acetone in presence of dry hydrogen chloride afforded the acetal (I). Treatment of the latter with p-nitrobenzoyl chloride in dry pyridine yielded the ester (II) which was dissolved in (65%) acetic acid in absolute ethanol yielded the glycol (III). The reaction of the glycol (III) with sodium periodate in distilled water at room temperature produced the aldehyde (IV). The compound (V) [2-amino-5-mercapato-1,3,4-thiadiazole] was prepared through the reaction of thiosemicarbazide with carbon disulphide (CS2) in entity of anhydrous (Na2CO3) in (abs. ethanol ). Compound (VI) [2-(5-mercapto-1,3,4-thiadiaz

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Publication Date
Thu Jan 22 2015
Journal Name
مجلة التربية الاساسية
Synthesis and Characterization of Some New Heterocyclic Compounds Via Unsaturated Ketone with Evaluating of Their biological Activity
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