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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 Apr 14 2014
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci
Synthesis and Characterization of Some O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11)have been synthesized from the starting material p-chloro – E- benzaldoxime 1.Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutesof aromatic acids. The structures of these compounds were characterized from their melting points, infrared spectroscopy

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Preparation and Characterization of Some Transition Metal Complexes with ( N ,S ,O) New Schiff Base Ligand
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The New Schiff base ligand 4,4'-[(1,1'-Biphenyl)-4,4'-diyl,bis-(azo)-bis-[2-Salicylidene thiosemicarbazide](HL)(BASTSC)and its complexes with Co(II), Ni(II), and Cu(II) were prepared and characterized by elemental analysis, electronic, FTIR, magnetic susceptibility measurements. The analytical and spectral data showed, the stiochiometry of the complexes to be 1:1 (metal: ligand). FTIR spectral data showed that the ligand behaves as dibasic hexadentate molecule with (N, S, O) donor sequence towards metal ions. The octahedral geometry for Co(II), Ni(II), and Cu(II) complexes and non electrolyte behavior was suggested according to the analysis data.

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Study of the effect of using nanomaterial in radiological shielding
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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Plasma levels and diagnostic utility of MMP-2 and TIMP-2 in the diagnosis of Iraqi women with breast tumor: A comparative study with Ca 15-3
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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Plasma levels and diagnostic utility of MMP-2 and TIMP-2 in the diagnosis of Iraqi women with breast tumor: A comparative study with Ca 15-3
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Publication Date
Tue Mar 01 2016
Journal Name
Oriental Journal Of Chemistry
Synthesis and antioxidant ability of new 5-amino-1, 2, 4-triazole derivatives containing 2, 6-dimethoxyphenol
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4-amino-3-(4-(((4-hydroxy-3, 5dimethoxybenzyl) oxy) methyl) phenyl)-1, 2, 4-triazole-5-thione was synthesized by to method the first one from melt reaction of 4-(((4-hydroxy-3, 5-dimethoxybenzyl) oxy) methyl) benzoic acid with Thiocarbonyldihydrazide, the second method from convert the corresponded acid hydrazide to potassium 2-(4-(((4-hydroxy-3, 5-dimethoxybenzyl) oxy) methyl) benzoyl) hydrazinecarbodithioate salt then react with hydrazine hydrate. Newly Schiff base (7a-7f) were synthesized from reaction the 4-amino-1, 2, 4-triazol with substituted hydroxybenzaldehyde. The resulting compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS data. 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays

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Publication Date
Tue Feb 04 2014
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of some Metal Complexes with 2, 4-dinitro-2-amino hydrozo benzene.
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Publication Date
Sun Jan 01 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
Effect of Radioactive Iodine Therapy on Interleukin-2 (IL-2), IL-17 and Physiological Parameters in Iraqi Patients with Graves’ Disease
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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Synthesis and Characterization of a Molecularly Imprinted Polymer for Diclofenac Sodium Using (2-vinylpyridine and 2-hydroxyethyl metha acrylate) as the Complexing Monomer
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Four electrodes were synthesized based on molecularly imprinted polymers (MIPs). Two MIPs were prepared by using the diclofenac sodium (DFS) as the template, 2-hydroxy ethyl metha acrylate(2-HEMA) and 2-vinyl pyridine(2-VP) as monomers as well as divinyl benzene and benzoyl peroxide as cross linker and initiator respectively. The same composition used for prepared non-imprinted polymers (NIPs) but without the template (diclofenac sodium). To prepared the membranes electrodes used different plasticizers in PVC matrix such as: tris(2-ethyl hexyl) phosphate (TEHP), tri butyl phosphate (TBP), bis(2-ethyl hexyl) adipate (BEHA) and tritolyl phosphate (TTP). The characteristics studied the slop, detection limit, life time and linearity range of DF

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization and Bioactivity Study of Few Metal Complexes of Curcumin with 2-(1H-Benzimidazol-2-yl) Aniline
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We have synthesized many metal (II) complexes using curcumin L1 as the major ligand and 2-(1H-Benzimidazol-2-yl) aniline L2 as a supporting ligand. The complexes were characterized by spectroscopy methods such as; molar conductivity, elements microanalysis, Fourier-transform spectroscopy (FT-IR), UV-vis, and mass spectroscopy. Both curcumin ligands and L2 were found to be capable of binding to M(II) and metal ions via their two N atoms, according to the data. The formula for the complexes is the same. [M (L1)(L2)H2OCl], where M is Ni(II), Co(II), Cu(II), Cd(II), and Hg(II) (II). Octahedral complexes are proposed for the prepared compounds. The bio-actives suggested that the complexes are effective against bacteria and fungus on a mi

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