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Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-ylkN3] pyridine-kN})metal(II) compounds, metal ¼ Mn, Co and Ni
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The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S = 1; and (iv) for all [M(L1)2Cl2] and [M(L)2Cl2] complexes, with M = Mn, Co and Ni, the cis-cis-trans and the trans-trans-trans isomers, with the pyridyl groups trans to each other, have the lowest energy.

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Investigation of the Nuclear Structure of Some Ni and Zn Isotopes with Skyrme-Hartree-Fock Interaction
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The inelastic C2 form factors and the charge density distribution (CDD) for 58,60,62Ni and 64,66,68Zn nuclei has been investigated by employing the Skyrme-Hartree-Fock method with (Sk35-Skzs*) parametrization. The inelastic C2 form factor is calculated by using the shape of Tassie and Bohr-Mottelson models with appropriate proton and neutron effective charges to account for the core-polarization effects contribution. The comparison of the predicted theoretical values was conducted with the available measured data for C2 and CDD form factors and showed very good agreement.

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Preparation, characterization, antioxidant activity of 1-(2-furoyl) thiourea derivatives and study the molecular docking of them as potent inhibitors of Urease enzyme
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In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and  by studying  molecular docking using Autodock (4.2.6) software.

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Publication Date
Fri Jun 06 2025
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
Some parameters for the resize graph of G2(4)
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Topological indices provide important insights into the structural characteristics of molecular graphs. The present investigation proposes and explores a creative graph on a finite group G, which is known as the RIG. This graph is designated as ΓRS G2(4) indicating a simple undirected graph containing elements of G. Two distinct ertices are regarded as nearly the same if and only if their sum yields a non-trivial involution element in G. RIGs have been discovered in various finite groups. We examine several facets of the RIG by altering the graph through the conjugacy classes of G. Furthermore, we investigate the topological indices as applications in graph theory applying the distance matrix of the G2(4) group.

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Publication Date
Fri Jan 01 2010
Journal Name
Journal Of The College Of Languages (jcl)
§ 4. МЕЖДОМЕТИЯ В ТВОРЧЕСТВЕ В.М.ШУКШИНА И ИХ ИССЛЕДОВАНИЕ.
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Творчество В.М. Шукшина богато междометиями, что замечали многие литературные критики и исследователи языка писателя. В.М.Шукшина считают одним из новаторов в особом использовании разговорной речи как литературного приема. Эту особенность своих произведений комментировал и сам писатель.

Разговорная речь – это разновидность литературного языка, реализующаяся преимущественно в устной форме в ситу

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Publication Date
Sun Aug 01 2021
Journal Name
Biochemical And Cellular Archeves
ABILITY OF CRONOBACTER SAKAZAKII FOR ADHESION AND INVASION TO SKG-GT-4 CELL LINE
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ABSTRACT : Fifteenth isolates of C. sakazakii were obtained from previous studies of the sample (infant formula, cerebrospinal fluid and blood). All isolates C. sakazakii identification based on microscopic, biochemical test and confirmed by 16SrRNA. We studied the movement of all isolates and study adhesion to polystyrene plate, adhesion and invasion to Esophageal adenocarcinoma (SKG-GT-4) for four isolates [Cerebrospinal fluid (CSF5), Bloods (B 1), Dialak (A1c), Novolac Allernova (C1)] and its cytotoxicity. Results showed that all isolates can move after 4 hours of incubation and increased after 8 hours, the isolates moved to different distances strong, medium, and weak. The results showed that the number of C. sakazakii colony adherent t

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1, 3, 4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1, 3, 4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their correspondinghydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) a

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Publication Date
Mon Feb 17 2020
Journal Name
Journal Of University Of Duhok
DETERMINATION OF ANTIOXIDANT ACTIVITY FOR METAL IONS COMPLEXES
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The synthesis and characterization of Schiff base and the complexities of metal ions and the evaluation of its antioxidant activities against 1.1-Diphenyl-2-picrylhydrazyl (DPPH) will compared with standard natural antioxidants and ascorbic acid. These prepared materials gave results are due exhibit excellent radical scavenging activities for all complexes with new prepared from reaction Schiff base and metal ions for [ Mn(II), Zn (II), Cd(II), Pd(II) and Hg(II) ]. The complexes prepared characterization by spectral methods (ultraviolet visible, infrared and mass spectra) will be identified in addition to the element micro analysis, (F.A.A.), magnetic sensitivity. The molar conductance values indicated that the complexes derived from Mn(II)

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Publication Date
Wed Apr 15 2026
Journal Name
Experimental And Theoretical Nanotechnology
Theoretical analysis of nuclear radius measurement using nuclear structure models and Figuretechnology-enhanced computational approaches
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The accurate determination of nuclear radius is fundamental to understanding nuclear structure and interactions. The present study conducts a comprehensive theoretical analysis of nuclear radius measurements using various nuclear structure models, including the empirical mass-number scaling model, the Hartree-Fock approach, and the relativistic mean-field (RMF) theory. These models are systematically compared against experimental nuclear radii to evaluate their predictive accuracy and assess their strengths and limitations. The study also incorporates an uncertainty analysis to quantify the reliability of theoretical predictions, employing Monte Carlo simulations and Bayesian inference techniques to refine estimations. The results r

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Publication Date
Sun Jan 01 2012
Journal Name
Third Scientific Conference / College Of Science - University Of Diyala -2012 A Scientific Referred Journal Published By College Of Science University Of Diyala July
Synthesis, Characterization, Schiff Base phenyl2-(2-hydroxybenzylidenamino)benzoate and its complexes with Pr III , Cr and IIILa , III
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The aim of the work is the synthesis and characterization of the tridentate Schiff base (HL) containing (N and O) as donor atoms type (ONO). The ligand is: (HL) phenyl 2-(2-hydroxybenzylidenamino)benzoate This ligand was prepared by the reaction of (phenyl 2-aminobenzoate) with salicylaldehyde under reflux in ethanol and few drops of glacial acetic acid which gave the ligand (HL). The prepared ligand was characterized by (FT IR,UV–Vis) spectroscopy, Elemental analysis of carbon, hydrogen and nitrogen (C.H.N.) and melting point. The ligand was reacted with some metal ions under reflux in ethanol with (1 metal :2 ligand )mole ratio which gave complexes of the general formula: Pr III , Cr and III La III [M(L)2]Cl , M = Products were found to

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