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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
Sat Jun 01 2024
Journal Name
Minar International Journal Of Applied Sciences And Technology
PREPARATION, CHARACTERIZATION AND EVALUATE THEIR BIOLOGICAL ACTIVITY OF NEW HETEROCYCLIC COMPOUNDS DERIVED FROM 4-((1-(4-HYDROXYPHENYL) ETHYLIDENE) AMINO) BENZENESULFONAMIDE
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The research included the preparation of cyclic compounds from thiazoles, imidazoles and oxazepines from the reaction of cyclization starting material that acts Schiff bases, which is a raw material in the formation of cyclic compounds from Schiff's(B1) by reaction of 4- aminobenzenesulfonylamide with 4-hydroxyacetophenone which can used to synthesized two lines. The first introducing the preparation of pyrazoles [B4, B5] from ester [B2], which derived to acid hydrazide[B3] with hydrazine hydrate and final pyrazoles obtained by the reaction with diethylmalonate and acetylacetone. The second including prepared the new 1,3-oxazepine1,5-dione derivatives[B6,B7,B8] from adding different anhydrides to the base[B1] as a seven membered ring ; te

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Publication Date
Fri Dec 01 2023
Journal Name
Iranian Journal Of Medical Microbiology
Detection of Biologically Active Compounds in <i>Eriobotrya japonica</i> L. Seeds Extract and Determination of Their Effectiveness Against Dermatophytes
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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
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
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
Wed Jan 01 2020
Journal Name
Plant Archives
Bacteriological assessment for cleaning and sanitizing of domestic milking equipment by using ozonated water
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A total of 20 raw milk samples were used as the fouling agent for evaluating the bacteriological effectiveness of cleaning and sanitizing of domestic milking equipment by using ozonated water at 0.5 ppm comparing to the warm water at 55! for 5 minutes respectively. The mean values of total aerobic bacteria, Coliform and E.coli that present on the plastic and stainless-steel containers after using the raw milk as fouling agent were 3.4×10-6 , 6.7x10-5 and 5.8×10-3 cfu/cm2 respectively , after cleaning the stainless steel containers by the ozonated water the mean values of total aerobic bacterial counts, Coliforms and E.coli bacteria were reduced to 1.2×10-6, 4.7×10-5 and 3.3×10-3 CFU/cm2 respectively. while after cleaning by the warm wa

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Publication Date
Thu Aug 02 2018
Journal Name
Association Of Arab Universities Journal Of Engineering Sciences
Performance Study for Mixed Transforms Generated by Tensor Product in Image Compression and Processing
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In all applications and specially in real time applications, image processing and compression plays in modern life a very important part in both storage and transmission over internet for example, but finding orthogonal matrices as a filter or transform in different sizes is very complex and importance to using in different applications like image processing and communications systems, at present, new method to find orthogonal matrices as transform filter then used for Mixed Transforms Generated by using a technique so-called Tensor Product based for Data Processing, these techniques are developed and utilized. Our aims at this paper are to evaluate and analyze this new mixed technique in Image Compression using the Discrete Wavelet Transfo

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Publication Date
Wed Aug 31 2022
Journal Name
Al-kindy College Medical Journal
A comparison of cross sections for Selenium -73 radioisotopes produced by accelerators and reactors
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Background: Selenium-73 with half- life of 7.15 hour emits β+ in nature and has six stable isotopes which are ( 74Se,76Se,77Se,78Se,80Se and 82Se ). Selenium-73 has many applications in technology and radioselenium compounds of metallic have found various applications in medicine. Objective:  To make a comparison between different reactions that produced cross sections of Se-73 radioisotopes. Subjects and methods: The feasibility of the production of Selenium -73 via various nuclear reactions was investigated. Excitation functions of 73Se production by the reactions of 75As (p,3n), 169Tm( d,x), 74Se, natSe, natBr (p,x) , 75As (d,4n), natGe (3He,x), 70Ge (α, n), and 72Ge (α, 3n) and neutron capture were calculated using the avail

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Physics: Conference Series
Study electron transport coefficients for Ar, O2 and their mixtures by using EEDF program
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Publication Date
Fri Aug 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Efficiency Measurement Model for Postgraduate Programs and Undergraduate Programs by Using Data Envelopment Analysis
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Measuring the efficiency of postgraduate and undergraduate programs is one of the essential elements in educational process. In this study, colleges of Baghdad University and data for the academic year (2011-2012) have been chosen to measure the relative efficiencies of postgraduate and undergraduate programs in terms of their inputs and outputs. A relevant method to conduct the analysis of this data is Data Envelopment Analysis (DEA). The effect of academic staff to the number of enrolled and alumni students to the postgraduate and undergraduate programs are the main focus of the study.

 

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