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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
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
SYNTHESIS AND ANTIMICROBIAL ACTIVITY OF SOME (2-AMINO-5-THIOL-1, 3, 4-THIADIAZOLE DERIVATIVES
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Five derivatives of thiadiazole were prepared with aldehydes and alkyl halides, compoundA: 2-amino-5-thiol-1,3,4- thiadiazole, compound B :2-(o-hydroxybenzylidine)amino-5-thiol-1,3,4-thiadiazole, compoundC: 2(2-butan-lidine)amino-5-thiol-1,3,4-thiadiazole, compound E: 2- amino-5-(2-Propanylthio)-1,3,4-thiadiazol) and compound F:2(o-chlorobenzylamino)-5-(2-propanyl thio)-1,3,4 thiadiazol. All prepared compounds were diagnosed by (IR) and (UV) Spectroscopy. All of those compounds were screened for their anti-microbial activity in vitro. The results show that most of the compounds A, B, C exhibited moderate to good activity against Gram-positive bacteria and the same compound exhibit low to moderate activity on most gram-negative bacte

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Publication Date
Fri May 14 2010
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of Some Metal Complexes with 1, 2 bis-(orthoaminophenylthio) ethane
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Publication Date
Tue May 10 2011
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of 2-amino -5-phenyl-1,3,4-Oxadiazole Complexes with Selected Metal Ions.
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The new bidentate ligand 2-amino-5-phenyl-1,3,4-oxadiazole (Apods) was prepared by the reaction of benzaldehyde semicarbazone with bromine and sodium acetate in acetic acid gave. The prepared ligand was identified by Microelemental Analysis, FT.IR, UV-Vis and 1HNMR spectroscopic techniqes. Treatment of the prepared ligand with the following selected metal ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2].The prepared complexes were characterized using flame atomic absorption, (C.H.N)Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by Mohr metho

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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Publication Date
Sat Nov 04 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, Anti-Inflammatory, and Antimicrobial Evaluation of New 2-Pyrazolines Derivatives Derived from Guaiacol
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Abstract:         Chalcones were used to synthesis series of 2-pyrazoline derivatives and evaluated their antimicrobial and anti-inflammatory activities        (E)-1,3-diphenylprop-2-en-1-one (1-5) were synthesized by Claisen-Schmidt Condensation method through the reaction of acetophenone with five various para substituted benzaldehyde in presence of KOH, the reaction monitoring by TLC and the result intermediates were checked by melting point and FT-IR Various 2-Pyrazoline derivatives were prepared by one pot reaction that involved the refluxing of (E)-1,3-diphenylprop-2-en-1-one (1–5) and Hydrazine monohydrate in the presence of glacial acetic acid for 24 hours at a temperature of (45–50) °C fo

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Publication Date
Mon Apr 01 2019
Journal Name
Biochem. Cell. Arch
Improvement the surface properties of metal valves used in agriculture engine by using CO<inf>2</inf> laser beam
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Publication Date
Fri Dec 07 2018
Journal Name
Asian Journal Of Pharmaceutical And Clinical Research
IMMUNOHISTOCHEMICAL EXPRESSION OF THE PROMISING THERAPEUTIC TARGET (HUMAN EPIDERMAL GROWTH FACTOR RECEPTOR 2/NEU) IN IRAQI PATIENTS WITH MEDULLOBLASTOMA
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Objectives: With the advent of ongoing novel modalities toward the treatment of human epidermal growth factor receptor 2 (HER2)/NEU - positive malignancies, the serious side effects of chemoradiotherapy have been minimized. Hence, this study was conducted to identify the patterns of immunohistochemical expression of the promising therapeutic target (HER2/NEU) among Iraqi patients with medulloblastoma in an attempt to provide basic histological information’s that would help in future clinical researches.Materials and Methods: In this retrospective study, 42 formalin - fixed paraffin - embedded tissue blocks represent cases of surgically removed medulloblastomas were retrieved from the archived materials in a specialized surgical ho

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Publication Date
Tue Sep 28 2021
Journal Name
Journal Of The College Of Education For Women
Reasons for Lying in Kindergarten Children from the Kindergarten Teachers’ Point of View: A Comparative Study between Males and Females: سجلاء فائق هاشم , كلثوم عبد عون ردام
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Lying is considered a dangerous tendency among children if it has become a habit. It results in many social problems, such as child’s loss of confidence, lack of others’ respect to him, and his lack of respect to the desired values ​​of the society, such as honesty and trust. Consequently, he will be led to a deviation when he becomes old; especially if the child’s socially unaccepted behavior has not been directed. The research, thus, aims to examine the causes of lying in the most important stage of children’s life; that is, between (4-6) years. Such an aim helps to know about the individual reasons of lying among males and females from teachers’ perspectives. To meet the objective of the study, a number of (128) children

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Publication Date
Thu Dec 01 2022
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Identification and Study of Antioxidant and Anticancer Activities of New 2-Substituted-1,3,4-Thiadiazole from Creatinine
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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Applied Hematology
Molecular Alterations in IDH 1/2 Genes among Iraqi Adult Acute Myeloid Leukemia Patients
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BACKGROUND:

The recurrent somatic variations in IDH1/2 genes in AML play imperative roles in epigenetic dysregulation and the pathogenesis of AML, which could be useful prognostic markers for risk stratification.

AIM:

The aim of the study was to detect the frequency of R132 mutations in the IDH1 gene and R140Q mutation in the IDH2 gene with their treatment outcomes.

PATIENTS
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