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Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Fri Mar 26 2021
Journal Name
Chemical Papers
DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci

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Publication Date
Wed Apr 25 2012
Journal Name
Journal Of Chromatographic Science
Direct Acetylation and Determination of Chlorophenols in Aqueous Samples by Gas Chromatography Coupled with an Electron-Capture Detector
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A method was developed that offers a rapid, simple and accurate technique for the determination of chlorophenols at trace levels in aqueous samples with very limited volumes of organic solvents. These compounds were acetylated, then preliminarily extracted with n-hexane. The enriched chlorophenols were directly analyzed using gas chromatography with an electron-capture detector. The detection limits were in the range of 0.001–0.005 mg/L, except for 2-chlorophenol, which was always above 0.013 mg/L. Relative standard deviation for the spiked water samples ranged from 2.2 to 6.1%, while relative recoveries were in the range of 67.1 to 101.3%.

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Publication Date
Sun Aug 01 2021
Journal Name
The Journal Of Asian Finance, Economics And Business (jafeb)
The Effect of Social Marketing on Customer Behavior: An Empirical Study of Tourism Companies in Baghdad, Iraq
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Social marketing seeks to develop and integrate marketing concepts with other approaches to social change and aims to influence behaviors that benefit individuals and societies for the social good. The study investigates the type and level of influence of social marketing on customer behavior in tourism companies in Baghdad (Iraq). The sample size of the study is 135 people comprising directors, assistant directors, and marketing staff in tourism companies in Baghdad. A questionnaire was used as a tool to collect data and information, and was prepared by the researcher after it underwent validity, stability, and arbitration tests. The data was analyzed using the statistical program (SPSS v. 25, AMOS v. 23) and statistical methods have been

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Publication Date
Wed Jan 09 2019
Journal Name
Journal Of The College Of Education For Women
Mental Strain and its Relationship with the Attitude towards the Immigration of the University Students
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the appearance and increasing of the young immigration within 2015, the researcher intuition as a mother and part of the society, and the role of the psychological attitude in enabling the individual to make decision, in the light of all the above come up the need for studying this problem.
The study aims at finding out:
1. The mental strain of the study sample.
2. The differences in mental strain of the study sample according to the gender, specification, the university, the study (private, not private), and if they have immigrated friends or relatives out of the Iraq.
3. The study sample attitudes towards immigration.
4. The study sample levels of attitudes towards immigration.
5. The differences in the sample attitud

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The extent of compliance with the Central Bank’s of Iraq instructions regarding the liquidation real estate allocation and its impact on the fairness of the financial statements : An applied research
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 The financial statements   must accurately, clearly and fairly present the financial situation and financial statements should be reliable as well. Pursuant to Board Decision No. (74)  2020, CBI obliges banks, according to the Banking Law No. (94) for the year 2004, Article (33) paragraph 2  concerning real estate owned from previous years and expropriated as a result debt settlement , to apply a real estate liquidation provision  at  a  rate of 20% for each property expropriated and at a rate of 100% for each year of delay up to (5) years  .also from  the significance of the issue of  real estates that become a property of   banks as a result of debt settlement and the pr

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Publication Date
Sat Jul 01 2023
Journal Name
Indones. J. Ch Em
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶􀬶𝑂􀬶 􀬶􀬿) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th

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Publication Date
Mon Aug 29 2022
Journal Name
Indonesian Journal Of Chemistry
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul

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Publication Date
Sat Apr 09 2022
Journal Name
Engineering, Technology & Applied Science Research
A Semi-Empirical Equation based on the Strut-and-Tie Model for the Shear Strength Prediction of Deep Beams with Multiple Large Web Openings
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The behavior and shear strength of full-scale (T-section) reinforced concrete deep beams, designed according to the strut-and-tie approach of ACI Code-19 specifications, with various large web openings were investigated in this paper. A total of 7 deep beam specimens with identical shear span-to-depth ratios have been tested under mid-span concentrated load applied monotonically until beam failure. The main variables studied were the effects of width and depth of the web openings on deep beam performance. Experimental data results were calibrated with the strut-and-tie approach, adopted by ACI 318-19 code for the design of deep beams. The provided strut-and-tie design model in ACI 318-19 code provision was assessed and found to be u

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Publication Date
Sun Mar 15 2020
Journal Name
Journal Of The College Of Education For Women
Social Loafing and its Relation to the Personality Traits of Kindergarten Teachers: ابتسام سعيد احمد
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The research seeks to know the social loafing of kindergarten teachers and their relation to personality traits. In order to achieve the research objectives, the researcher constructed the social loafing scale, which she applied to kindergarten teachers. The scale consists of (22) paragraphs. It has good credibility and stability. The coefficient of stability (85.0) was the retest method and (81.0) Alpha Cronbach equation. In addition, the researcher has adopted (Raymond Cattel) personality traits scale, which has been adapted to the Arab environment (Abdel Rahman and Abu Abada,1998), The scale consists of (39) paragraphs, and enjoys the apparent honesty. The measure of social loafing and the measure of personality traits was applied to

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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
Extension of the Chebyshev Method of Quassi-Linear Parabolic P.D.E.S With Mixed Boundary Conditions
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The researcher [1-10] proposed a method for computing the numerical solution to quasi-linear parabolic p.d.e.s using a Chebyshev method. The purpose of this paper is to extend the method to problems with mixed boundary conditions. An error analysis for the linear problem is given and a global element Chebyshev method is described. A comparison of various chebyshev methods is made by applying them to two-point eigenproblems. It is shown by analysis and numerical examples that the approach used to derive the generalized Chebyshev method is comparable, in terms of the accuracy obtained, with existing Chebyshev methods.

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