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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
A proposed audit program for a comprehensive electronic banking system based on business risks : applied research
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The research seeks to identify the comprehensive electronic banking system and the role of the auditor in light of the customer's application of electronic systems that depend on the Internet in providing its services, as a proposed audit program has been prepared in accordance with international auditing controls and standards based on the study of the customer's environment and the analysis of external and internal risks in the light of financial and non-financial indicators, the research reached a set of conclusions, most notably, increasing the dependence of banks on the comprehensive banking system for its ability to provide new and diverse banking services, The researcher suggested several recommendations, the most important of whi

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Effect of The Mental image Building Dimensions for The Company to Aattract Attention of Iraqi Consumers for local Products: Exploratory Study
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The survey showed sample opinions of officials in the general company for vegetable oils industry, and the statement of the order of the effect of these dimensions depending on the degree of importance, the questionnaire was used as a key tool in collecting data and information of the sample consisted of 30 officials, arithmetic mean, standard deviation, percentages, Spearman correlation coefficient and the global statistical analysis as a statistical methods that based on statistical program (SPSS), The researcher came to several conclusions, most important that there is high agreement by the respondents of the importance of the dimensions of building a mental picture of the company and to attract the consumer's attention, Also research

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Publication Date
Tue Feb 01 2022
Journal Name
Materials Chemistry And Physics
The role of amino acid functionalization for improvement of adsorption Thioguanine anticancer drugs on the boron nitride nanotubes for drug delivery
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Publication Date
Sat Oct 01 2022
Journal Name
Baghdad Science Journal
Absorption and Fluorescence Properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione. A Covalent Fluorescence in Solution and in the Solid State
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In the cuurent article, the photophysical properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione were investigated. The visible absorption bands at 527, 558 and 362 nm in propylene carbonate and the compound was found to be fluorescent in solution and in the plastic film with emission wavelengths between 550- 750 nm. The Stokes Shift of P.C., acetonitrile, diethyl ether, Tetrahydrofuran THF, cyclohexane, dibutyl ether, and dichloromethane DCM  are 734, 836, 668, 601, 601, 719, and 804 cm-1 in respectively. The Stokes Shift Δ was less in THF and cyclohexane, than the solvents, which indicates that the energy loss is less between the excitation and fluorescence states. The

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Publication Date
Mon Jan 01 2024
Journal Name
Polski Merkuriusz Lekarski
Design, synthesis, insilco study and biological evaluation of new isatin-sulfonamide derivatives by using mono amide linker as possible as histone deacetylase inhibitors
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Aim: To evaluate the cytotoxic activity of newly synthesized a series of novel HDAC inhibitors comprising sulfonamide as zinc binding group and Isatin derivatives as cap group joined by mono amide linker as required to act as HDAC inhibitors. Materials and Methods: The utilization of sulfonamide as zinc binding group joined by N-alkylation reaction with ethyl-bromo hexanoate as linker group that joined by amide reaction with Isatin derivatives as cap groups which known to possess antitumor activity in the designed of new histone deacetylase inhibitors and using the docking and MTT assay to evaluate the compounds. Results: Four compounds have been synthesized and characterized successfully by ART-FTIR, NMR and ESI-Ms. the compounds w

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Planner And Development
The effect of urban obsolescence on the quality of the built environment for historical quarters
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             The centers of cities and historical quarter are exposed to a severe threat to the values of the physical and legal urban environment as a result of the value deterioration and the emergence, emergence and spread of new values on the intellectual and urban context, which generates the loss of the urban environment for its spatio-temporal continuity, flexibility, adaptation and continuity, and thus urban obsolescence, Hence the problem of the research in “the lack of comprehensiveness of studies on the phenomenon of urban obsolescence and its impact on the decline in the values of the quality of the built environment in historic

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Publication Date
Sun Jan 01 2023
Journal Name
Revista Iberoamericana De Psicología Del Ejercicio Y El Deporte
The History of Clubs?: Participation in the Iraqi Volleyball Premier League and Its Results for the Period from (1991 to 2022)
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The purpose of this paper is to identifying the results of the clubs participating in the men's Volleyball Premier League for the period from (1991) to (2022), archive the results of the Iraqi clubs participating in the Iraqi Premier League for men for the period from (1991) to (2022), and diagnosing and analyzing the causes of fluctuation in the participation of some Iraqi clubs in the Premier League for men for the period from (1991) to (2022). The nature of the research necessitated that the researcher use the historical approach or the so-called documentary approach, taking advantage of the historical development that took place for the participation of Iraqi clubs for men in the Premier League from (1991) until 2022), the last league h

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Publication Date
Tue Nov 18 2025
Journal Name
Revista Iberoamericana De Psicología Del Ejercicio Y El Deporte, Issn 1886-8576, Vol. 18, Nº. 3, 2023, Págs. 288-290
The History of Clubs?: Participation in the Iraqi Volleyball Premier League and Its Results for the Period from (1991 to 2022)
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Autorías: Omar Saeed Sabbar, Ali Mousa Jawad, Maher Amer Jabbar. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 3, 2023. Artículo de Revista en Dialnet.

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Publication Date
Fri Mar 10 2023
Journal Name
Journal Of Namibian Studies : History Politics Culture
The food gap of the most important agricultural products in Iraq for the period 2003-2020 and ways to face it
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Purpose: To identify the size of the food gap for the main agricultural products and crops in Iraq, which reflects to us the extent to which agricultural production in particular and the agricultural sector in general have declined.Theoretical framework: The theoretical side of the research dealt with the definition of self-sufficiency and the food gap, as well as identifying the reality of agricultural production in Iraq during the study period, as well as the reality of the food gap for the most important agricultural, plant and animal products.Design/methodology/approach: In reviewing the research problem, the researcher adopted the method of deductive and descriptive analysis based on the presentation and detail of official data

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Publication Date
Mon Jun 01 2009
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The scientific approachs of measuring human capital under accounting intellectual capital and the suggested procedures for application in the knowleged units
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The most important issue that 21-century in knowledge organization try successfully to face and solve is the determination of the ways and the processes through which they can measure and assess the intellectual capital (IC). In spite of the importance of the human capital in the knowledge organization, The accounting as an information systems, does not give a great deal of consideration to the human capital, and does not treat investment in it as an original factor, but it shows it on the base of salaries and payrolls that is appears in the financial statements as a revenue expenditure. As a result of that the financial statement are not a true expression of the actual status and then some of the decisions taken under the present circum

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