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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 May 12 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis and Biological Activity of New Imidazaldinone Derivatives
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A research include of synthesized five member ring, which has been synthesized by condensation of 2-(1-(4- hydroxyphenyl) ethylidene)hydrazine-1-carbothioamide[I] with α-chloro ethylacetate in sodium acetate (fused) to form ethyl 2-(4-(1-((4-oxo-2-thioxopyrrolidin-3-ylidene)hydrazono) ethyl)phenoxy)acetate [II]. After that reacted [II]with hydrazine hydrate to resulting compound [III]. Compound [III] was refluxed with 4-aminobenzoicacid in excess of phosphorus oxy chloride give compound [IV],the later compound [IV] interact with acetyl acetone or ethylacetoacetate give to pyrazole and pyrazoline derivatives[V],[VI]. While when reacted with different aromatic aldehydes and one ketone consistence Schiff base derivatives [VII]a-e . The FTIR a

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Benzimidazole Derivatives
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In this paper the new starting material 2-(5-chloro-1H-benzo[d]imidazole-2-yl) aniline (1) was synthesized by the condensation reaction of 4-chloro-o-phenylenediamine and anthranilic acid .The new Mannich base derivatives were synthesized using formaldehyde and different secondary amines to synthesize a new set of benzimidazole derivatives(2-5). Also, the new Schiff-base derivatives (6-10) were synthesized from the reaction of compound (1) with various aromatic aldehydes and the closure-ring was done successfully using mercapto acetic acid to get the new thiazolidine derivatives(11-12).These new compounds were characterized using some physical techniques like:FT-IR Spectra and 1HNMR Spectra.

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis and Biological Activity of New Imidazaldinone Derivatives
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A research include of synthesized five member ring, which has been synthesized by condensation of 2-(1-(4- hydroxyphenyl) ethylidene)hydrazine-1-carbothioamide[I] with α-chloro ethylacetate in sodium acetate (fused) to form ethyl 2-(4-(1-((4-oxo-2-thioxopyrrolidin-3-ylidene)hydrazono) ethyl)phenoxy)acetate [II]. After that reacted [II]with hydrazine hydrate to resulting compound [III]. Compound [III] was refluxed with 4-aminobenzoicacid in excess of phosphorus oxy chloride give compound [IV],the later compound [IV] interact with acetyl acetone or ethylacetoacetate give to pyrazole and pyrazoline derivatives[V],[VI]. While when reacted with different aromatic aldehydes and one ketone consistence Schiff base derivatives [VII]a-e . The FTIR a

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis and Characterization of Some New Pyrazole Derivatives‏
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This work contain many steps starting from esterification of isophthalic acid to yield diester compound [I] which was converted to their acid hydrazide [II], then the later compound reacted with ethylacetoacetate to yield pyrazol-5-one compound [III]. Afterword added acetyl chloride to give the compound [IV], the reaction of this compound with theiosemicarbazide led to produce a new carbothioamide compound [V], which was reacted with ethyl chloro acetate to yield the thioxoimidazolidin compound [VI]. The condensation reactions of this compound with different substituted aldehyde give new alkene derivatives [VII] ad. The synthesized compounds were characterized by melting points, FT-IR, 1H-NMR and Mass spectroscopy.

Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Morpholine Derivatives
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In this paper a new series of morpholine derivatives was prepared by reacting the morpholine with ethyl chloro acetate in the presence triethylamine as a catalyst in benzene gave morpholin-N-ethyl acetate(1) which reacted with hydrazine hydrate in ethanol, and gave morpholin-N-ethyl acetohydrazide (2) . Morpholin-N-aceto semithiocarbazide (3) were prepared by reacting compound(2) with ammonium thiocyanate , concentrated hydrochloric acid and ethanol as a solvent .Compound (3) reacted with sodium hydroxide and hydrochloric acid to give 5-(morpholin-N-methylene)-1H-1,2,4-triazole-3-thiol (4) .The new series of 1,2,4-triazol derivatives (5-8) was synthesized by reaction of compound(4) with formaldehyde , DMF as a solvent and different

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis ,spectroscopic study of Antipyryl azo 2-Naphthol and use it as new reagent for determination of Co(II) and Cu(II)
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A simple ,accurate and sensitive spectrophotometric method has been developed the determination of Cobalt(II) and Cupper (II) .The method is based on the chelation of Co(II) and Cu(II) ions with 4-(4´-pyrazolon azo) -2-Naphthol(APAN) in aqueous medium . The complexes have a maximum absorption at (513) and (506) nm and ? max 0.531×10 4 and 0.12×10 5 L.mol -1.cm -1 for Co(II) and Cu(II) respectively .The reagent and two complexes have been prepared in ethanolic solution.The stoichiometry of both complexes were found to be 1:2 (metal :legend) .The effects of various cations and anions on Co(II) and Cu(II) determination have been investigated .The stability constants and standard deviations for Co(II) and Cu(II) 0.291 x107 ,0.909X108 L.mol

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Publication Date
Fri Mar 15 2024
Journal Name
Journal Of Baghdad College Of Dentistry
A clinicopathological analysis of 151 odontogenic tumors based on new WHO classification 2022: A retrospective cross-sectional study
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Background: Odontogenic tumors are a diverse group of lesions with a variety of clinical behavior and histopathologic subtypes, from hamartomatous and benign to malignant. The study aimed to examine the clinical and pathological features of odontogenic tumors in Baghdad over the last 11 years (2011–2021). Materials and Methods: The present retrospective study analyzed all formalin-fixed, paraffin-embedded tissue blocks of patients diagnosed with an odontogenic tumor that were retrieved from archives at a teaching hospital/College of Dentistry in Baghdad University, Iraq, between 2011 and 2021. The diagnosis of each case was confirmed by examining the hematoxylin and eosin stained sections by two expert pathologists. Data from pati

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Publication Date
Wed Oct 14 2026
Journal Name
Revista Iberoamericana De Psicología Del Ejercicio Y El Deporte, Issn 1886-8576, Vol. 18, Nº. 4, 2023, Págs. 361-363
The Effect of a Training Curriculum in Developing the Speed Endurance and Strength Characterized By Speed for the Muscles of the Legs for Female Basketball Students
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Autorías: Mariam Liwa Abdel Fattah, Liqaa Abdullah Ali. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 4, 2023. Artículo de Revista en Dialnet.

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Publication Date
Thu Jun 15 2017
Journal Name
International Journal Of Computer Applications
Analytical and Numerical Study of the Temperature Distribution for a Solid Sphere subjected to a Uniform Heat Generation
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Publication Date
Mon Aug 21 2023
Journal Name
Communications In Mathematical Biology And Neuroscience
New techniques to estimate the solution of autonomous system
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This research aims to solve the nonlinear model formulated in a system of differential equations with an initial value problem (IVP) represented in COVID-19 mathematical epidemiology model as an application using new approach: Approximate Shrunken are proposed to solve such model under investigation, which combines classic numerical method and numerical simulation techniques in an effective statistical form which is shrunken estimation formula. Two numerical simulation methods are used firstly to solve this model: Mean Monte Carlo Runge-Kutta and Mean Latin Hypercube Runge-Kutta Methods. Then two approximate simulation methods are proposed to solve the current study. The results of the proposed approximate shrunken methods and the numerical

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