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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 Jun 29 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis and Characterization of New poly β-Lactam from poly acrolein and Study Corrosion Inhibition for Stainless steel in Hydrochloric Acid Solution
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A new poly chain derivative of polyacrolein has been synthesized from the two basic precursors, polyacrolein and aromatic amine/substituted amine in chloroform to prepare poly Schiff base compounds (A1-A4). The novel poly subs.β-lactam derivative is obtained via coupling of poly schiff base with chloroacetyl chloride and trimethylamine (B1-B4). Newly synthesized compound was identified via spectral methods; their [13C-NMR, 1H-NMR, and FTIR] also measurement of some of its physical properties. Furthermore the inhibition effect of synthesized compounds (B1-B4) on the corrosion of stainless steel in 1N HCl was studied by wight loss method. The results of weight loss measurements showed that corrosion inhibition efficiency by increasing the co

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Publication Date
Sat Oct 17 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Comparison of regional bond strength of post space of fiber-reinforced post luted with two types of cements at different testing times
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Back ground: This in vitro study was carried out to investigate the effect of post space regions (coronal, middle and apical), Time and the mode of polymerization (dual, self-cured) of the cements used on the bond strength between translucent fiber post and root dentin by using push-out test. Materials and Methods: Forty eight extracted mandibular first premolars (single root) were instrumented with ProTaper Universal system files (for hand use) and obturated with gutta percha for ProTaper and AH26® root canal sealer following the manufacturer instructions, after 24 hours post space was prepared using FRC postec® plus drills no.3 creating 8 mm depth post space. The prepared samples were randomly divided into two main groups (24 samples ea

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Publication Date
Thu Sep 15 2022
Journal Name
Alustath Journal For Human And Social Sciences
The Effectiveness of Counseling on Using the Technique of ‎Positive Self-talk to Develop the Habits of Mind Among Secondary ‎School Students
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This research aims to identify the effectiveness of counseling by using the technique of self-talkin developing the habits of mind among middle school students by testing important hypotheses, and choosing the experimental design for the two groups (experimental - control). The classification of "Costa & Kallick" was adopted to measure the habits of the mind, and the scale consisted of (64) items, and after confirming the psychometric properties of the scale, the researcher applied it to the research sample (487) students from middle school students. One of the students who got the lowest marks after answering the scale. purpose of applying the experiment. He divided them into two groups, one of them is experimental (10) students, as

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Publication Date
Sat Jul 01 2017
Journal Name
Journal Of Biological Chemistry
Functional and phylogenetic evidence of a bacterial origin for the first enzyme in sphingolipid biosynthesis in a phylum of eukaryotic protozoan parasites
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Publication Date
Fri Jan 03 2020
Journal Name
مجلة القادسية في الآداب والعلوم التربوية
The Effectiveness of a Teaching Style Based on the Brunner Model in the Achievement and Retention of Grammar Material for Students of the Arabic Language Department at the Faculty of Education for Girls
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This research aims to find out the impact on the receptive style according to the specimen in the collection of material Brawner and retention as students at the Arabic Department at the Faculty of Education for Girls. For confirmation from the goal of the research, the researcher placed two hypotheses, one to two for collections and one for pods. - chosen as the College of Education for Girls / Department of Arabic language for the application of choice Intentionally search experience for reasons of researcher he is teaching them and thus ensures cooperation of teachers and students in them. - selected Division (b) of the fourth grade students of the Arabic language section at random to represent the experimental group, while the Division

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Publication Date
Sun Jan 01 2017
Journal Name
Catalysis Science &amp; Technology
Mechanisms governing selective hydrogenation of acetylene over γ-Mo<sub>2</sub>N surfaces
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We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C2H2 in comparison to C2H4.

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Publication Date
Sat Sep 28 2024
Journal Name
Journal Of Physical Education
The Impact of the Guidance Technique of Stopping Negative Thinking on reducing Psychological Reluctance in Swimming Lessons among Female Students of Physical Education and Sports Science
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The significance of the current research lies in studying the impact of the Guidance Technique (Stopping Negative Thinking) to reduce psychological reluctance in swimming lessons among female students of Physical Education and Sports Sciences highlighting the concept of psychological reluctance and how to confront it in the swimming lessons. The research provides a comprehensive and integrated theoretical framework that benefits the guiding process, contributing to the development of guiding programs that help reduce or eliminate psychological reluctance. Additionally, this research offers a psychological reluctance scale, aiding in the evaluation and diagnosis of students for the purpose of guiding them. The research addressed an i

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Publication Date
Sun Jan 01 2012
Journal Name
The First Scientific Conference The Collage Of Education For Pure Sciences 2012
Synthesis, Spectroscopic and Biological Studies of some metal ions complexes with 2-hydroxy-N-pyridin-2-yl methyl-acetamide
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The ligand 2-Hydroxy-N-pyridin-2-ylmethyl-acetamide(L) has been prepared from reaction of 2-(aminomethyl)pyridin with chloroacetic acid (1:1).It has been characterized by elemental analysis (C,H,N) ,'H, 13 C-NMR, IR and electronic spectra. The complexes of divalent (Co,Ni,Cu,Zn,Cd and Hg) ions and trivalent(Cr) ion have been synthesized and characterized by IR, electronic spectra, molar conductivity, atomic absorption and molar ratio (Ni 2+) complex. The analytical studies for the complexes show; octahedral for (Cr 3+),square planar for (Cu 2+) and (Co,Ni Zn, Cd and Hg) tetrahedral geometries. The study of biological activity of the ligand (L) and its complexes (Co,Ni,Cu,Cd,Hg) in two deferent concentration (1and5) mg/ml showed various acti

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Synthesis, Characterization and Evaluation of the Biological Activity of Some New Thiazolidine Derivatives Derived from Schiff bases
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In this research, new compounds were synthesized via the reaction of dichloroacetic acid with two moles of piperidine. The novel acid 1 was converted to its ester 2. Acid hydrizide 3 was prepared by the reaction of hydrazine hydrate with new ester 2, which was later used to prepare derivatives of Schiff bases 4-13. In the last step, Schiff bases and thioglycolic acid were reacted to give thiazolidine derivatives 14-23. All these compounds were diagnosed using melting points, FTIR, 1HNMR and mass spectroscopy. Scheme 1 shows all the synthesized compounds' reaction steps and structures. Keywords: Thiazolidine; Schiff bases; biological activity; piperidine; dichloroacetic acid.

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Publication Date
Sun Nov 01 2020
Journal Name
J Dermatol Venereol
Clinical and histopathological evaluation of pigmented morphea with new insight in relation to etiopathogenesis of the disease
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KE Sharquie, AA Noaimi, E Abdulqader, WK Al-Janabi, J Dermatol Venereol, 2020 - Cited by 6

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