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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 Jan 01 2015
Journal Name
Journal Of Engineering
Corrosion Study of the Injection Equipments in Water in Al-Ahdeb Wells ‐Iraq
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Water injection equipments such as pipelines, which are used in the second recovery of oil in the Al-Ahdeb wells, suffer from the corrosion in water during maintaining vacuum deoxygenated tower that used to decrease concentration of the dissolved oxygen gas in the water from 6.2-9.1 ppm to o.5 ppm. This study involved calculation the corrosion rates of the internal surfaces of the pipelines either during operation of the vacuum unit or when the tower out of operation.  Finally, find the solution by one of the following suggestions. In the first suggestion removal of the dissolved O2 from water is achieved by increasing the dosage of the oxygen scavenger (sodium sulphite). The second suggestion involves re

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Publication Date
Sat Mar 04 2006
Journal Name
Iraqi National Journal Of Chemistry
Synthesis a new series of azo compounds containing oxadiazole rings
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Some new 2,5-disubsituted-1,3,4-oxadiazole derivatives with azo group were synthesized by known reactions sequence . The structure of the synthesized compounds were confirmed by physical and spectral means .

Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Evaluation of Isolated Compounds Activity from Convolvulus Arvensis Against Algae
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This study includes isolation, purification, and identification of algae from different aquatic environments in Baghdad city. Nine unialgal cultures were obtained. These algal cultures included 6 species of blue-green algae (Microcystis aeruginosa, Microcystis flos-aquae, Oscillatoria limnetica, Nostoc carneum, Westillopesis prolifica, Mastigocluds lamiosus), and 3 species of green algae (Mougeotia sclaris, Scenedesmus dimorphus and Chlorella vulgaris). In addition that aerial parts from Convolvulus arvensis were collected. Terpens, alkaloids and phenols were extracted of mentioned plant, and the antialgal activity of extracts types were evaluated in 3 concentrations (5, 10, and 20 mg/ml) by wells and diffused in the agar media. Results

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis of Some Heterocyclic Compounds Derived from 2-Mercapto Benzoxazole
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New series of 2-mecapto benzoxazole derivatives (1-20) incorporated into fused to different nitrogen and suphur containing heterocyclic were prepared from 2-meracpto benzoxazole, when treated with hydrazine hydrate to afford 2-hydrazino benzoxazol (1). Compound (1) converted to a variety of pyridazinone andphthalazinone derivatives (2-4) by reaction with different carboxylic anhydride. Also, reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-phenyl-1,3-thiazolidin-2,4-dione-2-(benzoxazole-2-yl-hydrazone) (6). Azomethines (7-10) were prepared through reaction of (1) with aromatic aldehyde, then (7, 8) converted to thaizolidinone derivatives (11, 12). Treatment of (1) with active methylene compounds afforded deriva

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Publication Date
Sun Dec 01 2002
Journal Name
Iraqi Journal Of Physics
THE THERMOELECTRLC POWER OF THE MAGNETLC Fe-Mn-Al COMPOUNDS
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The thermoelectric power as a function of temperature for the Iron-Manganese-Aluminum, Fe-Mn-Al, alloys for manganese concentrations 0.04, 0.06, 0.08, 0.10 and 0.20 have been investigated in the temperature range 300 K. to 500 K. these results showed that the thermoelectric power coefficient in hot probe measurements showed that the electrons are the majority charge carriers in these alloys.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preliminary Cytotoxic Study of Some Novel Furo-2-quinolone Compounds
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In this research, new series of Furo-2-quinolone [FQ] compounds have been synthesized. These novel [FQ] compounds were prepared from coumarin derivatives (Furocoumarins: psoralen and isopsoralen).Identifications of these FQ compounds were performed by using infrared spectrum (I.R), Ultraviolet spectrum (U.V) and Nuclear Magnetic Resonance spectrum (H1-NMR) besides some physical data. The cytotoxic screening involves ;using HEP-2 cell line which gave differential responses against tested compounds : 4,6 Dimethyl furo[2, 3-g] coumarin (C1), 1-(2`, 4`, Dimethoxy benzylideneimino)-2,6-dimethyl Furo [2, 3-g] quinoline-2-one (C3) and the angular psoralen of the same derivative

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Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
Synthesis of Some Heterocyclic Compounds derived from 2-mercapto pyrimidine
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In this work 2-hydrazino pyrimidine (1) was prepared from 2-mercapto pyrimidine with hydrazine hydrate. Treatment of (1) with active methylene compounds gave 2-(3,5-dimethyl -1 H – Pyrazole-1-yl) pyrimidine , whereas the reaction of (1) with carboxylic anhydride namely maleic anhydride or 1,2,3,6-tetra hydro phthalic anhydride yielded 1-Pyrimidine-2-yl-1,2-dihydro pyridazine-3,6-dione (3) and 2 – Pyrimidin -2-yl -2,3,4 a ,5,8 a – hexahydro phthalazine 1,4 – dione (4) . Reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-Phenyl-1,3-thiazolidine-2,4-dione-2( pyrimidine -2- yl hydrazone (6) Azomethine (7-10) were prepared through condensation of (1) with aromatic aldehydes or ketones, then comp

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Publication Date
Tue Oct 08 2019
Journal Name
Asa-cssa-sssa International Annual Meeting
Cover Crop Effects on Soil Health in Organic High Tunnels (2019).
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High tunnels, or unheated plastic greenhouses, are becoming increasingly popular among organic vegetable growers across the United States. However, the intensive production typical of these systems presents soil health challenges, including salinization due to high fertilizer or compost inputs coupled with lack of rainfall to leach salts. Legume cover crops may improve soil health in high tunnels by reducing the need for external inputs, while adding organic matter. We tested the soil health effects of a winter hairy vetch (Vicia villosa Roth) cover crop used to replace fertilizer N in an organic tomato cropping system in high tunnels. Studies were replicated across three sites differing in climate and soil type (Kansas, Kentucky, and Minne

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Blue Organic-Inorganic Light Emitting Diode Based on Electroluminescence CdS Nanoparticle
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     A hybrid cadmium sulfide nanoparticles (CdSNPs) electroluminescence (EL) device was fabricated by Phase – Segregated Method and characterized. It was fabricated as layers of (ITO/poly-TPD:CdS ) and (ITO/poly-TPD:CdS /Alq3). Poly-TPD is an excellent Hole Transport Layer (HTL), CdSNPs is an emitting layer and Alq3 as electron transport layer (ETL). The EL of Organic-Inorganic Light Emitting Diode (OILED) was studied at room temperature at 26V. This was achieved according to band-to-band transition in CdSNPs. From the I-V curve behavior, the addition of Alq3 layer decreased the transfer of electrons by about 250 times. The I-V behavior for (poly-TPD/CdS) is exponential with a maximum current of 4500 µA. While, the current i

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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Photoconductivity of An Inorganic /Organic Composites Containing Dye-Sensitized (Zinc Oxide)
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   In this paper we study the effect of adding Zinc Oxide powder (ZnO) at different ratios (10%,20%,30%,40%,50%) as particles and organic dyes rhodamine B(RhB), rohdamine 6G(Rh6G) and eosin(EO) are added at different doping ratios to polystyrene (PS), to form photosensitized(PS/ZnO/dye) composites, for samples were prepared as films by spin method. Photoconductive properties are investigated.     For I-V characteristic measurements, the photocurrent (Iph) and dark current (Id) are generally increased in non linear behavior with increasing light intensity and applied voltage for all composites. The photocurrent goes decrease through its maximum value at high white light intensities or high voltage for 2.4*10-

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