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Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
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Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.

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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Structural and Magnetic Properties of MnxZn1-xFe2O4 Prepared via Sol-Gel Method
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      Manganese-zinc ferrite MnxZn1-xFe2O4 (MnZnF) powder was prepared using the sol-gel method. The morphological, structural, and magnetic properties of MnZnF powder were studied using X-ray diffraction (XRD), atomic force microscopy (AFM), energy dispersive X-ray (EDX), field emission-scanning electron microscopes (FE-SEM), and vibrating sample magnetometers (VSM). The XRD results showed that the MnxZn1-xFe2O4 that was formed had a trigonal crystalline structure. AFM results showed that the average diameter of Manganese-Zinc Ferrite is 55.35 nm, indicating that the sample has a nanostructure dimension. The EDX spectrum revealed the presence of transition metals (Mn, Fe, Zn, and O) in Mang

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Publication Date
Mon Jul 01 2024
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Study of the Biological Activity of New Compounds Derived from 4-(5-Phenyl-1,3,4-oxadiazole-2-yl)aniline
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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
The Effect of Magnetic Field with Nanofluid on Heat Transfer in a Horizontal Pipe
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This work presents an experimental study of heat transfer and flow of distilled water and metal oxide nanofluid Fe3O4-distilled water at concentrations of (φ = 0.3, 0.6, 0.9 %) by volume in a horizontal pipe with constant magnetic field. All the tests are carried out with Reynolds number range (2900-9820) and uniform heat flux (11262-19562 W/m2). The results show that, the nanofluid concentration and magnetic intensity increase, the Nusselt number increases. The maximum enhancement in Nusselt number with magnetic nanofluid is (5.4 %, 26.4 %, 42.7 %) for volume concentration (0.3, 0.6, 0.9 %) respectively. The enhancement is maximized with magnetic intensity (0.1, 0.2, 0.3 tesla) respectively to (43.9, 44

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Publication Date
Tue Jun 30 2015
Journal Name
Al-khwarizmi Engineering Journal
The Influence of the Magnetic Abrasive Finishing System for Cylindrical Surfaces on the Surface Roughness and MRR
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Abstract

Magnetic abrasive finishing (MAF) is one of the advanced finishing processes, which produces a high level of surface quality and is primarily controlled by a magnetic field. This paper study the effect of the magnetic abrasive finishing system on the material removal rate (MRR) and surface roughness (Ra) in terms of magnetic abrasive finishing system for eight of input parameters, and three levels according to Taguchi array (L27) and using the regression model to analysis the output (results). These parameters are the (Poles geometry angle, Gap between the two magnetic poles, Grain size powder, Doze of the ferromagnetic abrasive powder, DC current, Workpiece velocity, Magnetic poles velocity, and Finishi

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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Study the Shielding Properties against Gamma-rays for Epoxy Resin Reinforced by Different materials
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In the present work the Buildup factor for gamma rays were studied in shields from epoxy reinforced by lead powder and by aluminum powder, for NaI(Tl) scintillation detector size ( ×? ), using two radioactive sources (Co-60 and Cs-137). The shields which are used (epoxy reinforced by lead powder with concentration (10-60)% and epoxy reinforced by aluminum powder with concentration (10-50)% by thick (6mm) and epoxy reinforced by lead powder with concentration (50%) with thick (2,4,6,8,10)mm. The experimental results show that: The linear absorption factor and Buildup factor increase with increase the concentration for the powders which used in reinforcement and high for aluminum powder than the lead powder and decrease with inc

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Publication Date
Wed Jul 13 2022
Journal Name
International Journal Of Health Sciences
Study of the reliability of serum vascular endothelial growth factor and its soluble receptor as markers of diabetic nephropathy in type 2 diabetes patients
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The levels of circulating angiogenic and anti-angiogenic factors, namely vascular endothelial growth factor–A (VEGF-A) and soluble vascular endothelial growth factor receptor-1 (sVEGFR-1), have been linked to the development of renal dysfunction due to the proliferation of microvasculature within the kidneys of type 2 diabetic (T2DM) patients. The study aims to scrutinize serum levels of VEGF and sVEGFR-1 in a sample of Iraqi diabetic nephropathy patients to support their reliability as markers for the prediction of nephropathy in type 2 diabetes mellitus patients as well as to assess the ACE inhibitor’s effect on the levels of these two markers. Method: The ninety participants of this case-control study were split into three gr

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Publication Date
Fri Sep 27 2019
Journal Name
Journal Of Baghdad College Of Dentistry
Antimicrobial efficacy of silver, zinc oxide, and titanium dioxide nanoparticles incorporated in orthodontic bonding agent
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Background: One of the most important complications of fixed orthodontic treatment is formation of white spots, which are initial carious lesions. Addition of antimicrobial agents into orthodontic adhesive material might be wise solution for prevention of white spots formation. The aim of this study was to evaluate the antibacterial properties of orthodontic adhesive primer against S. Mutans after adding the three different types of nanoparticles (Ag, ZnO, or TiO2). Materials and methods: Discs were prepared using empty insulin syringe approximately 2 mm×2 mm rounded in shape specimens (40 discs) were divided into four groups (ten discs for each group): The first group was the control (made from primer only), the second group (10 dis

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Study and Analysis of Concentric Shell and Double Tube Heat Exchanger Using - Al 2 O 3 Nanofluid
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    Heat exchanger is an important device in the industry for cooling or heating process. To increase the efficiency of heat exchanger, nanofluids are used to enhance the convective heat . transfer relative to the base fluid. - Al2O3/water nanofluid is used as cold stream in the shell and double concentric tube heat exchanger counter current to the hot stream basis oil. These nanoparticles were of particle size of 40 nm and it was mixed with a base fluid (water) at volume
concentrations of 0.002% and 0.004%. The results showed that each of Nusselt number and overall heat transfer coefficient increased as nanofluid concentrations increased. The pressure drop of nanofluid increased slightly than the base fluid because

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Complexes of Some Transition Metal with 2-Benzoyl thiobenzimidazole and 1,10-Phenanthroline and Studying their Antibacterial Activity
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Mixed ligands of 2-benzoyl Thiobenzimiazole (L1) with 1,10-phenanthroline (L2) complexes of Cr(III) , Ni(II) and Cu(II) ions were prepared. The ligand and the complexes were isolated and characterized in solid state by using FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR, flame atomic absorption, elemental micro analysis C.H.N.S, magnetic susceptibility , melting points and conductivity measurements. 2-Benzoyl thiobenzimiazole behaves as bidenetate through oxygen atom of carbonyl group and nitrogen atom of imine group. From the analyses Octahedral geometry was suggested for all prepared complexes. A theoretical treatment of ligands and their metal complexes in gas phase were studied using HyperChem-8 program, moreover, ligands in gas phase

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Identification of New 2-Substituted-1,3,4-Oxadiazole Compounds from Creatinine and Study Their Antioxidant Activities
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