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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
Mon Aug 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of Tetradentate Complexes Type N2O2 From the Reaction of 2-Hydroxy -1, 2-Diphynel-Ethanone Oxime [H2L] With Mn II, Fe II, Co II, Ni II, Cu II and Hg II Ions
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Tetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting square planar structure and the complex

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of New Phthalimides Containing 1, 2, 4-triazole and Imine Group
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Several new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2, 2-diphthalimidyl ester [3] which inturn was introduced in reaction with hydrazine hydrate in the third step, producing the corresponding hydrazide derivative [4]. The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1, 2, 4-triazole [10]. Reaction of compound [10] with different alde

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Laser Induced Fluorescence Spectroscopy of Decamethylrhenocene ( - C5 Me5)2 Re in Supersonic Jet
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In this paper we report the use of supersonic jet laser induced fluorescence (LIF) spectroscopy to facilitate the study of the spectra of some organometallic sandwich compounds particularly the metallocenes. The charge-transfer processes within these compounds, especially ligand to metal charge transfer within decamethylrhenocene ( - C5 Me5)2 Re were of particular interest. The spectrum shows a high degree of structures, indicating that there are several levels populated and these molecules are able to undergo many possible transitions

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Mitochondrial Copies Number and Some Renal Function Biomarkers in Type 2 Diabetes Mellitus on Metformin
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One of the most common metabolic illnesses in the world is diabetes mellitus. This metabolic disease is responsible for a large percentage of the burden of kidney damage and dysfunction. The goal of this study was to look into the renal function of diabetic patients using metformin monotherapy who came to Mosul's Al-Wafaa diabetes care and research facility. During the period 1 January 2021 to 30 April 2021, 47 patients with T2DM (age 50.48 7.74 years) were enrolled in this case-control study. These patients' results were compared to a control group of 47 seemingly healthy people (age 45.89 9.06 years). All participants' demographic and medical histories were acquired through the delivery of a questionnaire. Blood samples were collected

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Publication Date
Sun Apr 03 2011
Journal Name
لمؤتمر العلمي الرابع لكلية التربية/ جامعة سامراء
A comparison between alanine aminopeptidase (AAP) activity in type 2 diabetes and diabetic cardiac patients.
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Publication Date
Thu Sep 12 2019
Journal Name
Al-kindy College Medical Journal
Toll like receptor 2(TLR2) in acne vulgaris patients before and after oral isotretinion therapy
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Background: Acne vulgaris is one of the top three most commonly encountered dermatological problems worldwide in both primary and secondary care. Human keratinocytes express functional TLR2 heterodimers. An increased expression of TLR2 was detected in the epidermis of inflammatory acne lesions, as observed in normal skin; the expression level increased with the degree of differentiation of the keratinocytes. TLR2 expression is upregulated in inflammatory acne lesions and induced by C. acnes. The current study conducted to assess the oral isotretinion treatment effect on the acne vulgaris patients by  evaluated the Toll Like Receptor 2 as a major  immune system marker in Acne vulgaris immune re

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the Effect of Bone Morphogenetic Protein-2 on Stability of Dental Implant
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Background: The healing period for bone–implant contact takes 3–6 months or even longer. Application of Escherichia coli-derived recombinant human bone morphogenetic protein-2 (ErhBMP-2) to implant surfaces has been of great interest on osseointegration due to its osteoinductive potential. The objective of this study was to evaluate the effect of ErhBMP-2 on implant stability. Materials and methods: A total of 48 dental implants were inserted in 15 patients. Twenty four implants coated with 0.5 mg/ml ErhBMP-2 (study group). The other 24 implants were uncoated (control group). Each patient was received at least two dental implants at the same session. Both groups were followed with repeated implant stability measurements by me

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Publication Date
Mon Sep 11 2017
Journal Name
Journal Of Molecular Cell Biology
Sustained activation of P2X7 induces MMP-2-evoked cleavage and functional purinoceptor inhibition
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Publication Date
Mon Mar 22 2010
Journal Name
Al- Mustansiriya J. Sci
Synthesis of New Amides and Schiff Bases derived From 2-Amino-1,3,4- Oxadiazole
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New compounds of amids [IV]a-e and Schiff bases [V]f-h derived from 2-amino-1,3,4-oxadiazoles [III] were synthesized and characterized by physical and spectraldata.2-Aamino-1,3,4-oxadiazoles was prepared by the action of bromine on acorresponding semicarbazide [II]( which was prepared by reaction of dialdehyde [I]with semicarbazide hydrochloride ) in the presence of sodium acetate , followed byan intramolecular cyclization . (PDF) Synthesis of New Amides and Schiff Bases derived From 2-Amino -1,3,4- Oxadiazole. Available from: https://www.researchgate.net/publication/326679206_Synthesis_of_New_Amides_and_Schiff_Bases_derived_From_2-Amino_-134-_Oxadiazole [accessed Nov 15 2023].

Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Antimicrobial Study of 2-Amino-5-Mercapto-1,3,4-Thiadiazole Derivatives
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Nitrogen heterocycles are of a special interest because they constitute an important class of natural and non natural products, many of which exhibit useful biological activities.Among these nitrogen heterocycles are 1, 3, 4-thiadiazole containing compounds. The therapeutic effects of these derivatives have been well studied for a number of pathological conditions including inflammation, pain, or hypertension. Moreover, synthesis of thiadiazoles has attracted wide-spread attention due to their diverse applications as antibacterial, anticancer, antifungal anti-inflammatory and antidepressant agents.According to this information’s new derivatives of 1, 3, 4-thiadiazole were designed and synthesized and in the hope of having some act

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