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Study of the Transition State of SnO<sub>2</sub> Cluster with NO<sub>2</sub> Gas Molecule via Density Functional Theory
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Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 05 was used to investigate the geometrical structure of SnO2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO2 and 1600[Formula: see text]cm[Formula: see text] for NO2.

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Publication Date
Tue Jun 17 2025
Journal Name
Baghdad Science Journal
Synthesis and Biological Study of Schiff–Mannich Base Derived from 2-Mercaptobenzimidazole as Chelated Tridentate Ligand with Some Transition Metal Ions Complexes
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To prepare a new ligand, many compounds were used to synthesize Schiff-Mannich base, such as isatin, Para chloro Aniline, 2-mercaptobenzimidazole and indole. The resulting compound 1-((2-((1H-indol-1-ylthio)-1H-benzo[d]imidazol1-yl)methyl)-3-(4-chlorophenylimino)indolin-2-one (L). (L) was used to create a series of metal ion complexes with Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). C.H.N.S., FTIR, mass spectra UV-ViS, 1H-NMR, 13CNMR, magnetic moment, and molar conductivity were used to characterize all of these compounds. Except for the palladium(II) and gold(III) complexes, all of the produced complexes had an octahedral geometry, according to the data. The antibacterial activity of the produced compounds was tested by usin

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Publication Date
Wed Jan 15 2025
Journal Name
Human Antibodies
State of type 2 diabetic Iraqi patients after hospitalization for COVID-19
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Background

The coronavirus-19 (COVID-19) pandemic, triggered by the severe acute respiratory syndrome coronavirus 2, has affected over 100 million people and killed around 2 million individuals. One of the most common chronic illnesses in the world is diabetes, which greatly raises the risk of hospitalization and death for COVID-19 patients.

Objective

This study aims to analyze the novel coronavirus's general characteristics and shed light on COVID-19 and its management in diabetic individuals by measuring some metabolic and inflammatory factors in type 2 diabetic pa

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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
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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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and characterization of new complexes of Co+2 , Ni+2 , Cu+2 and Zn+2 with (Sodium acetate thio ) ethylene ligands
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This research involves the preparation of new ligands 1,1,2,2- tetrakis (sodium acetate thio)ethylene(L1) and 1,1,2- tris(sodiumacetatethio) ethylene(L2), through the reaction of disodium thioglycolate) with tetra chloro ethylene or tri chloro ethylene in (1:4) or (1:3) moler ratio . Homodinucliar complexes of general formlu [M2(L1)] and [M2(L2)ClH2O] , when M= Co(II), Ni(II), Cu (II) and Zn(II) also mono nuclear complexes of general formula [M(L2)] . The prepared complexes were characterized using spectral method (UV/Visible/ IR) , metal content analysis , magnetic and atomic measurements . The spectral and magnetic measurement indicats that some complexes have tetrahedral or square planar complexes environtment .

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Study the Chemical Bonding of Heterometallic Trinuclear Cluster Containing Cobalt and Ruthenium: [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3] using QTAIM Approach
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The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than

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Publication Date
Mon Dec 05 2016
Journal Name
Iraqi
Synthesis, spectroscopic and Antibacterial activity study of N-]2(2-phenyl hydrazinyl) phenyl benzothiazol-2-amine complexes.
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis, Characterization and Thermal Study of Some New Metal Ions Complexes with a New Azo 2-((2-(1H-Indol-2- yl)ethyl)diazinyl)-5-aminophenol
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This research includes the preparation of a new azo 2-((2-(1H-indol-2- yl)ethyl)diazinyl)-5-aminophenol, in which the diazonium salt of 2(1H– Indole–3yl)- ethylamine reacts with a compound 3-aminophenol, and complexes have been prepared with the ions of Ni (II), Pd(II), Pt(IV), and Au(III). The characteristics of compounds include F.A.A, (C. H .N and O), 1H & 13C-NMR, IR, LC-Mass , UV-Vis spectral, DSC/TGA curve, the measurements of magnetic, and molar conductance. Each complex has an amount of [1:1] [M:L] and does not contain electrolytes. Based on the obtained results, molecular structural and geometry have been octahedral geometry suggest of Pt(IV) complex and tetrahedral of Ni (II)complex, the square planar of both Pd(II) and Au(III

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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Synthesis and characterization of ligands derived 2-hydroxy-1- naphthaldehyde and their complexes with divalent metal ions (Mn+2, Fe+2, Ni +2)
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In this work, Schiff base ligands L1: N, N-bis (2-hydroxy-1-naphthaldehyde) hydrazine, L2: N, N-bis (salicylidene) hydrazine, and L3:N –salicylidene- hydrazine were synthesized by condensation reaction. The prepared ligands were reacted with specific divalent metal ions such as (Mn2+, Fe2+, Ni2+) to prepare their complexes. The ligands and complexes were characterized by C.H.N, FT-IR, UV-Vis, solubility, melting point and magnetic susceptibility measurements. The results show that the ligands of complexes (Mn2+, Fe2+) have octahedral geometry while the ligands of complexes (Ni2+) have tetrahedral geometry.

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Publication Date
Mon Dec 29 1997
Journal Name
كلية العلوم للبنات
Synthesis And Studies Of Complexes Of Some Elements With 2-Mercaptohiazole (2-HMBT)
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Synthesis And Studies Of Complexes Of Some Elements With 2-Mercaptohiazole (2-HMBT)