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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 Jun 23 2019
Journal Name
American Rock Mechanics Association
Using an Analytical Model to Predict Collapse Volume During Drilling: A Case Study from Southern Iraq
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Zubair Formation is one of the richest petroleum systems in Southern Iraq. This formation is composed mainly of sandstones interbedded with shale sequences, with minor streaks of limestone and siltstone. Borehole collapse is one of the most critical challenges that continuously appear in drilling and production operations. Problems associated with borehole collapse, such as tight hole while tripping, stuck pipe and logging tools, hole enlargement, poor log quality, and poor primary cement jobs, are the cause of the majority of the nonproductive time (NPT) in the Zubair reservoir developments. Several studies released models predicting the onset of borehole collapse and the amount of enlargement of the wellbore cross-section. However, assump

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Publication Date
Tue Jan 01 2019
Journal Name
The 53rd U.s. Rock Mechanics/geomechanics Symposium
Using an analytical model to predict collapse volume during drilling: A case study from southern Iraq
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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Comparison between some well- Known methods to estimate the parameter of the proposed method of measurement and the reliability of the distribution function with two parameters Rally by simulation
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Abstract

            Rayleigh distribution is one of the important distributions used for analysis life time data, and has applications in reliability study and physical interpretations. This paper introduces four different methods to estimate the scale parameter, and also estimate reliability function; these methods are Maximum Likelihood, and Bayes and Modified Bayes, and Minimax estimator under squared error loss function, for the scale and reliability function of the generalized Rayleigh distribution are obtained. The comparison is done through simulation procedure, t

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
The Calculation and Analysis of the Total Electron Content Over Different Latitudes and Seasons Using the Numerical Trapezoidal and Simpson Methods
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It has been shown in ionospheric research that calculation of the total electron content (TEC) is an important factor in global navigation system. In this study, TEC calculation was performed over Baghdad city, Iraq, using a combination of two numerical methods called composite Simpson and composite Trapezoidal methods. TEC was calculated using the line integral of the electron density derived from the International reference ionosphere IRI2012 and NeQuick2 models from 70 to 2000 km above the earth surface. The hour of the day and the day number of the year, R12, were chosen as inputs for the calculation techniques to take into account latitudinal, diurnal and seasonal variation of TEC. The results of latitudinal variation of TE

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Publication Date
Tue Feb 28 2023
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis and Characterization of Molecularly Imprinted Polymers for Metronidazole by using Allyl Chloride and Allyl Bromide as Monomers
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Metronidazole-MIPs were prepared by using (MDZ) as the template as well as allylchloride (AYC) or allylbromide (AYB) as monomer, used (TMPTA) tri-methylol propane tri-acrylate or ethylene glycol di-methyl acrylate (EGDMA) as cross-linker and initiator used (BP) benzyl peroxide. By using different plasticizers (di butyl Phthalate (DBPH), Nitrobenzene (NB), oleic acid (OA) and paraffin) for MDZ-MIP1 and (Di-butyl sebecate (DBS), Di-methyl acrylate (DMA), Tributylphosphate(TBP) and Tris(ethylhexyl phosphate (TEHP) ) for MDZ-MIP2. Membranes of MIPs were prepared in PVC matrix. The characterizations of each electrode were determined The Slope range from (55.083 - 43.711) mV/decade, Limit of Detection (8 X 10 -4- 2 X 10-6) and Linearity

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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Analysis of grape fruits and grape seed for their major , minor and trace elemental contact by XRF technique
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Grapes and grape seeds are important samples employed for environmental medical studies . The air of this work was to identify and concentration calculation of the elements in grapes fruit and thier seeds by using X-Ray fluoresces technique (XRF) . Samples were collected from Abo Ghraib of Baghdad city ,the grape seeds were obtained from those samples . Both samples were taken under experimental procedure to obtain the sample which were ready for analysis . The samples were then submitted to experimental conditions using a radiation source and then samples were applied for counting analysis shows the elements Na , Mg , Al , Si , P , S , Cl , K , Ca , and Sr as major components of the samples. Fe , Sr , I , Ba and V were

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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
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
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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