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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
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Computational Optimization of the Radial and Spiral Distortion Aberration Coefficients of Magnetic Deflector
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Abstract:The optimum design of the magnetic deflector with the lowest values of the radial and spiral distortion aberration coefficients was computed. The optimized calculations were made using three models, Glaser bell-shaped, Grivet-lenz and exponential models. By using the optimum axial field distribution, the pole pieces shape which gave rise to those field distributions was found by using the reconstruction method. The calculations show that the results of the three models coincide at the lower values of the excitation parameter. In general the Glaser- bell shaped model gives the optimum results at the whole range of the excitation parameter under investigation.The negative values of the spiral distortion aberration coefficient appears

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Publication Date
Mon May 30 2022
Journal Name
The Journal Of Infection In Developing Countries
SARS-CoV-2 viral shedding and susceptibility: perspectives on gender and asymptomatic patients
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Despite efforts to contain and manage the SARS-CoV-2 outbreak which was declared a public health emergency of international concern in January 2020 by the World Health Organization (WHO), the COVID-19 pandemic still remains a major global challenge. Patients who display the classical symptoms of the infection are easily identified, tested, isolated and monitored. However, many cases of infected asymptomatic patients have been documented. These patients are not easily identified even though many evidences suggest that they can spread the virus to others. How and why these COVID-19 asymptomatic presentations occur remain unclear. The many theories and views are conjectural, and supporting evidences are still needed. In this review, we

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Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
Synthesis of Some Heterocyclic Compounds derived from 2-mercapto pyrimidine
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In this work 2-hydrazino pyrimidine (1) was prepared from 2-mercapto pyrimidine with hydrazine hydrate. Treatment of (1) with active methylene compounds gave 2-(3,5-dimethyl -1 H – Pyrazole-1-yl) pyrimidine , whereas the reaction of (1) with carboxylic anhydride namely maleic anhydride or 1,2,3,6-tetra hydro phthalic anhydride yielded 1-Pyrimidine-2-yl-1,2-dihydro pyridazine-3,6-dione (3) and 2 – Pyrimidin -2-yl -2,3,4 a ,5,8 a – hexahydro phthalazine 1,4 – dione (4) . Reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-Phenyl-1,3-thiazolidine-2,4-dione-2( pyrimidine -2- yl hydrazone (6) Azomethine (7-10) were prepared through condensation of (1) with aromatic aldehydes or ketones, then comp

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preliminary Cytotoxic Study of Some Novel Furo-2-quinolone Compounds
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In this research, new series of Furo-2-quinolone [FQ] compounds have been synthesized. These novel [FQ] compounds were prepared from coumarin derivatives (Furocoumarins: psoralen and isopsoralen).Identifications of these FQ compounds were performed by using infrared spectrum (I.R), Ultraviolet spectrum (U.V) and Nuclear Magnetic Resonance spectrum (H1-NMR) besides some physical data. The cytotoxic screening involves ;using HEP-2 cell line which gave differential responses against tested compounds : 4,6 Dimethyl furo[2, 3-g] coumarin (C1), 1-(2`, 4`, Dimethoxy benzylideneimino)-2,6-dimethyl Furo [2, 3-g] quinoline-2-one (C3) and the angular psoralen of the same derivative

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Synthesis of Some New 1,2,4-Triazoles Derived from 2-Mercaptobenzimidazole
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New 1,2,4-triazole derivatives of 2-mercaptobenzimidazole (MB) are reported. Ethyl (benzimidazole-2-yl thio) acetate (1) has been prepared by condensing 2-mercaptobenzimidazole with ethylchloroacetate. The ester (1) on reacting with hydrazine hydrate gave the corresponding acetohydrazide(2)which was reacted separately with phenylisocyanate and phenylisothiocyanate, followed by ring closure in an alkaline medium giving 3-[(benzimidazole-2-yl thio) methyl]-4-phenyl-1,2,4-triazole-5-ol and 3-[(benzimidazole-2-yl thio) methyl]-4-phenyl-1,2,4-triazole-5-thiol respectively (6,7). Reaction of acetohydrazide (2) with CS2 and ethanol/KOH, gave dithiocarbazate salt (8). Cyclization of (8) with hydrazine hydrate gave 3-[(benzimi

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Hard-soft interacation of 2-mercaptobenzonathol with some metal ions
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Was appointed acid steady disintegration of organic EkandThe results proved that organic Allicand acting and Konnh solid baseBy Tgrav Pearson has possible account Maamat hardness and softness of organic Ekand

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis of Some Heterocyclic Compounds Derived from 2-Mercapto Benzoxazole
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New series of 2-mecapto benzoxazole derivatives (1-20) incorporated into fused to different nitrogen and suphur containing heterocyclic were prepared from 2-meracpto benzoxazole, when treated with hydrazine hydrate to afford 2-hydrazino benzoxazol (1). Compound (1) converted to a variety of pyridazinone andphthalazinone derivatives (2-4) by reaction with different carboxylic anhydride. Also, reaction of (1) with phenyl isothiocyanate and ethyl chloro acetate afforded 3-phenyl-1,3-thiazolidin-2,4-dione-2-(benzoxazole-2-yl-hydrazone) (6). Azomethines (7-10) were prepared through reaction of (1) with aromatic aldehyde, then (7, 8) converted to thaizolidinone derivatives (11, 12). Treatment of (1) with active methylene compounds afforded deriva

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Experimental study of some shielding parameters for composite shields
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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of University Of Anbar For Pure Science
SARS-CoV-2 history, diagnosis, genetic diversity and treatment: a comprehensive review
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This article comprehensively examines the history, diagnosis, genetics, diversity, and treatment of SARS-CoV-2. It details the emergence of coronaviruses over the past 50 years, including the coronavirus from 2019 and its subsequent mutations, along with updated information about this virus. This review explains the development and nomenclature of coronaviruses, their cellular invasion through glycoprotein spikes binding to ACE-2 receptors, and the mechanism of cell entry via endocytosis. Diagnosis methods for COVID-19, including nucleic acid amplification, serology, and imaging techniques like chest X-ray and CT scan tests, are discussed. Treatment approaches for COVID-19 are outlined, emphasizing healthcare, antiviral medications like Rem

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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of University Of Anbar For Pure Science
SARS-CoV-2 history, diagnosis, genetic diversity and treatment: a comprehensive review
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