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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
Tue Dec 22 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Accounting Disclosure for non-current intangible assets according to international accounting standard (IAS16, 36): A Comparative Study of the State Company for Travelers and delegates Transportations
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The Accounting Disclosure for non-current intangible assets is necessary to rely on accounting information by decision makers in the economic unity, two international accounting standards issued (IAS16,36), which aims to provide the foundations of the recognition, measurement and disclosure of appropriate assets Non-current tangible. (IAS16) allowed to use re-evaluation approach to measure assets entrance due to the inadequacy of the accounting information resulting from the application of the historical cost of the entrance under increasing technical developments and continuing that leave clear their effects on non-current intangible assets, As well as the requirements of what came (IAS36) the importance of accounting for the impairment

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Publication Date
Wed Oct 24 2018
Journal Name
Chemistry Of Materials
Oxidant or Catalyst for Oxidation? A Study of How Structure and Disorder Change the Selectivity for Direct versus Catalytic Oxidation Mediated by Manganese(III,IV) Oxides
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Structure type and disorder have become important questions in catalyst design, with the most active catalysts often noted to be “disordered” or “amorphous” in nature. To quantify the effects of disorder and structure type systematically, a test set of manganese(III,IV) oxides was developed and their reactivity as oxidants and catalysts tested against three substrates: methylene blue, hydrogen peroxide, and water. We find that disorder destabilizes the materialsthermodynamically, making them stronger chemical oxidantsbut not necessarily better catalysts. For the disproportionation of H2O2 and the oxidative decomposition of methylene blue, MnOx-mediated direct oxidation competes with catalytically mediated oxidation, making the most

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Publication Date
Sun Jun 30 2024
Journal Name
Sports Culture
Designing and rationing of test to measure the motor compatibility for the eye and the leg for students of the Faculty of Physical Education and Sports Sciences, Samarra University
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The research aims to identify: 1-Designing a test to measure the movement compatibility of the eye and the leg for the students of the Faculty of Physical Education and Sports Sciences, Samarra University. 2-Codification (setting scores and standard levels) for the results of the motor compatibility test for the eye and the leg for students of the Faculty of Physical Education and Sports Sciences, Samarra University. The researchers reached the some following conclusions: 1-A test to measure the movement compatibility of the eye and the leg for the students of the Faculty of Physical Education and Sports Sciences. 2-There is a discrepancy in the standard levels of the research sample.

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Publication Date
Sun Jun 30 2024
Journal Name
Lark
The Image of the Arab in Hebrew Literature for Young Adults – A Reading of the Novel “Nadia” by Kalila Ron Feder
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يهدف هذا البحث الى التطرق الى صورة العربي كما يعرضها ادب اليافعين العبري في رواية " نادية " للكاتبة العبرية " كاليلا رون فيدر " . والتي تعد من الاديبات العبريات اللواتي تطرقن بصورة مباشرة الى موضوع ما خلف الجدار ، والصراع العربي – الإسرائيلي وانعكاساته على المجتمع الإسرائيلي بصورة عامة والمجتمع العربي بصورة خاصة . ينقسم هذا البحث إلى ثلاثة فصول، تطرق الفصل الأول  إلى "ادب اليافعين"، و تاريخه ، مميزاته والفئ

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
A Standard Study of the Role of the Tourism Sector in Achieving Economic Growth in Tunisia for the Period (1995-2017
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This study examines the relationship between the increase in the number of tourists coming to Tunisia and GDP during the period 1995-2017, using the methodology of joint integration, causal testing and error correction model. The research found the time series instability of the logarithm of the number of tourists coming to Tunisia and the output logarithm but after applying the first differences, these chains become stable, THUS these time series are integrated in the first differences. Using the Johansson method, we found the possibility of a simultaneous integration relationship between the logarithm of the number of tourists coming to Tunisia and the logarithm of GDP in Tunisia, and there is a causal relationship in one direc

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Publication Date
Fri Feb 06 2026
Journal Name
International Journal Of Law And Society
Mechanisms for Achieving a Green Economy and Practical Challenges
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In light of accelerating environmental degradation, the transition to a green economy is an imperative for achieving sustainable development. This study provides a critical analysis of the international legal and institutional framework governing this transition, revealing a significant gap between normative developments and the institutional framework on one hand, and their practical implementation on the other. The transition faces legal obstacles, including reliance on non-binding voluntary commitments and conflicts between environmental obligations and global trade and investment rules. It also reveals a significant financing gap, as financial flows to developing countries continue to lag behind commitments, in add

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Azo Dyes Derivatives Via Chalcone and Study Some of Their Biological Activity
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This work includes synthesis of new six membered heterocyclic rings with effective amino group using the reaction of benzylideneacetophenone (chalcone) (1) with thiourea or urea in alcoholic basic medium to form: 1,3-thiazen-2-amine (2), and 1,3-oxazin-2-amine (8) respectively. The diazotization reaction was carried out with sodium nitrite in presence of hydrochloric acid to form diazonium salts which suffered coupling reaction with naphthols and phenols in the presence of sodium hydroxide to form colored azo dyes (4-7, and 10-13). o-methylation reaction of compounds (7) and (10) yielded : 1,3-thiazin -2-yl-diazenyl (14), and 1,3-oxazin-2-yl-diazenyl (15) respectively.The new compounds were characterized using vario

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Publication Date
Tue Mar 15 2016
Journal Name
International Journal Of Pharmacy And Pharmaceutical Sciences
SYNTHESIS, CHARACTERIZATION AND PRELIMINARY ANTIMICROBIAL EVALUATION OF NEW SCHIFF BASES OF AMPICILLIN AND AMOXICILLIN DERIVED FROM ISATIN DERIVATIVES
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Objectives: Six different Schiff bases were synthesized from ampicillin and amoxicillin with isatin, 5-bromoisatin, and 5-nitroisatin. Methods: Ampicillin and Amoxicillin are linked directly through their α-amino groups to the acyl side chain with isatin and isatin derivatives by nucleophilic addition using glacial acetic acid as a catalyst. Results: chemical structures of these Schiff bases were confirmed using FTIR, 1H NMR and elemental microanalysis. The antibacterial activity was evaluated by measuring minimum inhibitory concentration (MIC) values and showed various degrees of antibacterial activities when compared with parent drugs. Compounds 1a and 2b, which are the Schiff bases of ampicillin and amoxicillin with isatin, showed very

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Scopus (10)
Scopus
Publication Date
Sat Oct 14 2017
Journal Name
European Chemical Bulletin
SYNTHESIS, SPECTROSCOPIC AND ANTIBACTERIAL STUDY OF ZINC, COPPER AND NICKEL COMPLEXES WITH NEW DERIVATIVE OF L-ASCORBIC ACID
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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)
Synthesis and Biological Evaluation of Two New Analogues of Gonadotropin Releasing Hormone (GnRH)D-alanine8 and D-alanine
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So far synthesis of Gonadotropin Releasing Hormone (GnRH) analogues reported in the literature has clarified some aspects of structural activity of the naturally released GnRH. As a part of continuing efforts for further understanding of this relationship, the present investigation was undertaken which involved synthesis and biological evaluation of two GnRH analogues, firstly, by replacement of the amino acid L-Argenine in the 8th position at the backbone structure of the natural hormone by the amino acid D-Alanine; and secondly, by replacement of the amino acid L-Glycine in the 10th position by D-Alanine also at the backbone structure of the nature hormone, to obtain the following analogues respectively:

P

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