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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
Tue Mar 01 2022
Journal Name
Malaysian Journal Of Medicine & Health Sciences
Detection of Iron and Ferritin in Diabetes Mellitus Type 2 Patients
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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
The extent of UMOD gene polymorphism and its level in type 2 diabetes patients
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Publication Date
Tue Jun 01 2010
Journal Name
Al-mustansiriya Journal For Sciences And Education
Synthesis and Identification of metal complexes of 1-phenyl-3,(2-(5-phenyl amine-1,3,4-thiadiazole-2-yl) phenyl thiourea
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Complexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4-thiadiazole-2-yl)phenyl) thiourea have been prepared and characteizedby elemental analysis, Ff-[R, and u.v./ visible spectra moreover,determination of metal content M%o by flame atomic absorptionspectroscopy, molar conductance in DMSO solution and magneticmoments (peffl.The result showed that the ligand (L) was coordinated to Mn+2, Ni+2,Ct+2,2n+2,Cd+2, and Hg+2 ions through the nitrogen atoms and sulpheratoms.From the result obtained, rhe following general formula [MLCl2] hasbeen given for the prepared complexes with an octahedral geometryaround the metal ions for all complexes.where M= Mn+2, Ni+2, cu+2, zn+2, cd+2, and Hg+2 l= l-phenyl-3-(2-(5-(phenyl amino

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Preparation and Spectroscopic Studies of Some Metal Ion Complexes of 2-((4-Formyl-3-Hydroxynaphthalen-2-yl) Diazenyl) Benzoic Acid
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New azo ligand 2-((4-formyl-3-hydroxynaphthalen-2-yl) diazenyl) benzoic acid (H2L) was synthesized from the reaction of 2-aminobenzoic acid and2-hydroxy-1-naphthaldehyde. Monomeric complexes of this ligand, of general formulae [MII(L)(H2O)] with (MII = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg ) were reported. The compounds were isolated and characterized in solid state by using 1H-NMR, FT-IR, UV–Vis and mass spectral studies, elemental microanalysis, metal content, magnetic moment measurements, molar conductance and chloride containing. These studies revealed tetrahedral geometries for all complexes except PdII complex is Square planar. The study of complexes formation via molar ratio of (M:L) as (1:1). Theoretical treatments of compounds in gas

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Publication Date
Wed Sep 02 2020
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Characterization and Biological Efficacies from Some New Dinuclear Metal Complexes for Base 3-(3,4-Dihydroxy-phenyl)-2-[(2-hydroxy-3-methylperoxy-benzylidene)-amino]-2-methyl Propionic Acid
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The reaction of methyldopa with o-vanillin in refluxing ethanol afforded Schiff base and characterized through physical analysis with a number of spectra also the study of biological activity. The geometry of the Schiff base was identified through using (C.H.N) analysis, Mass, 1H-NMR, FT-IR, UV-Vis spectroscopy. Metal complexes of Cr3+, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+ and Hg2+ with Schiff base have been prepared in the molar ratio 2:1 (Metal:L), (L = Schiff base ligand) except Hg2+ at molar ratio 1:1 (Hg:L). The prepared complexes were characterized by using Mass, FT-IR and UV-Vis spectral studies, on other than magnetic properties and flame atomic absorption, conductivity measurements. According to the results a dinuclear octahedral geo

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Publication Date
Sun Jan 26 2020
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization of 2-azido-4-(azido (2-azido-2-( azido carbonyl)-1,3-dioxoian-4-yl)methyl)– 5-((R-azido (hydroxyl) methyl- 1,3-dioxole-2-carbonyl azide. ethanol. hydrate (L-AZD) with Some Metal Complexes
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The reaction oisolated and characterized by elemental analysis (C,H,N) , 1H-NMR, mass spectra and Fourier transform (Ft-IR). The reaction of the (L-AZD) with: [VO(II), Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)], has been investigated and was isolated as tri nuclear cluster and characterized by: Ft-IR, U. v- Visible, electrical conductivity, magnetic susceptibilities at 25 Co, atomic absorption and molar ratio. Spectroscopic evidence showed that the binding of metal ions were through azide and carbonyl moieties resulting in a six- coordinating metal ions in [Cr (III), Mn (II), Co (II) and Ni (II)]. The Vo (II), Cu (II), Zn (II), Cd (II) and Hg (II) were coordinated through azide group only forming square pyramidal

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization of New Metal Complexes of Co (II), Cu (II), Cd (II) and Ru (III) from azo ligand 5-((2-(1H-indol-2-yl)ethyl) diazinyl)-2- aminophenol, Thermal and Antioxidant Studies
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A novel metal complexes Cu (II), Co (II), Cd (II), Ru (III) from azo ligand 5-((2-(1H-indol-2-yl)
ethyl) diazinyl)-2-aminophenol were synthesized by simple substitution of tryptamine with 2-aminophenol.
Structures of all the newly synthesized compounds were characterized by FT IR, UV-Vis, Mass spectroscopy
and elemental analysis. In addition measurements of magnetic moments, molar conductance and atomic
absorption. Then study their thermal stability by using TGA and DSC curves. The DCS curve was used to
calculate the thermodynamic parameters ΔH, ΔS and Δ G. Analytical information showed that all complexes
achieve a metal:ligand ratio of [1:1]. In all complex examinations, the Ligand performs as a tri

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Publication Date
Tue Sep 28 2021
Journal Name
Journal Of The College Of Education For Women
Lying in Arthur Miller's The Crucible: A Pragmatic Study: هديل محمود إبراهيم , جمعه قادر حسين
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Lying is a controversial issue as it is closely related to one's intended meaning to achieve certain pragmatic functions. The use of lying in literary works is closely related to the characters’ pragmatic functions as in the case of Miller's The Crucible where it is used as a deceptive complex phenomenon that cannot be observed out of context. That is, the use of lying as a deceptive phenomenon represents a violation to Grices's Maxims. Thus, the study aims to qualitatively examine the kinds of maxims being violated, the kinds of violations conducted, the strategies followed in the violations, and the pragmatic functions behind such violations across the different categories of lies. To this end, the (30) extracts fou

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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
Estimating the Reliability Function of (2+1) Cascade Model
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This paper discusses reliability R of the (2+1) Cascade model of inverse Weibull distribution. Reliability is to be found when strength-stress distributed is inverse Weibull random variables with unknown scale parameter and known shape parameter. Six estimation methods (Maximum likelihood, Moment, Least Square, Weighted Least Square, Regression and Percentile) are used to estimate reliability. There is a comparison between six different estimation methods by the simulation study by MATLAB 2016, using two statistical criteria Mean square error and Mean Absolute Percentage Error, where it is found that best estimator between the six estimators is Maximum likelihood estimation method.

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Publication Date
Sun Dec 24 2023
Journal Name
Journal Of The College Of Basic Education
Structural, Characterization, Biological and Studying the Enzyme Activity of some transition metal complexes with 4- )(2- hydroxy phenyl imino) methyl) -2, 6-dimethoxy phenol
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A new Schiff bases ligand 4- ((2-hyolroxy phenylimino) methyl) -2, 6-dimethoxyphenol  derived from condensation of 2- amino phenol with 4-hydroxy -3, 5-dimethoxy benzaldehyde have been synthesized and characterized by  spectroscopy,  spectra, Mass spectrum and elemental microanalysis (C.H.N). Metal Complexes with ions have been also synthesized and characterized spectroscopic methods  spectroscopy, flame atomic absorption, molar conductivity measurements and magnetic susceptibility. These studies indicate that the moler ratio  for the complexes. The complexes  showed characteristics octahedral geometry with the (O,N) ligand coordinated in bidentate mode while with  showed square planer. The enzyme activity of the ligand and i

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