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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
Thu Aug 15 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Study of the Biological Activity of New Metal Complexes of Ligand[2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) Propanoic Acid (BHP)
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In this paper, series of new complexes of Manganese(II), Cobalt(II), Nickel (II) Cupper(II) Zinc(II), Cadmium(II) and Mercury (II) are prepared from the new ligand [2-(3-benzoylthioureido)-3-(-4- hydroxyphenyl) propanoic acid (BHP) derived from tyrosine and benzoylisothiocyanate .Chemical structures are obtained from their 1 H, 13CNMR spectra (for BHP), elemental microanalyses, molar conductance, FTIR, UV–Vis, magnetic susceptibility in addition to TGA/DTG and DSC analysis, the suggested geometry for all complexes was tetrahedral. The biological activity of BHP and its complexes has been extensively studied against two bacterial species Staphylococcus aurous (G+) and Escherichia coli (G-) by agar-well diffusion technique, where Mn(II), Co

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Preparation, characterization, antioxidant activity of 1-(2-furoyl) thiourea derivatives and study the molecular docking of them as potent inhibitors of Urease enzyme
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In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and  by studying  molecular docking using Autodock (4.2.6) software.

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor
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We present a simple model of charge transfer current through sensitizer N3 molecule contact to TiO2 and ZnO semiconductors to calculate the charge transfer current. The model underlying depends on the fundamental parameters of the charge transfer reaction and it is based on the quantum transition theory approach. A transition energy, driving energy and potential barrier have been taken into account charge transfer current at N3 / TiO2 and N3 / ZnO devices with wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system.The effects of the transition energy and potential barrier are computed and discussion on charge transfer current.

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor
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(3) (PDF) Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor. Available from: https://www.researchgate.net/publication/362773606_Theoretical_investigation_of_charge_transfer_at_N3_sensitized_molecule_dye_contact_with_TiO2_and_ZnO_semiconductor [accessed May 01 2023].

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Publication Date
Sat Dec 01 2012
Journal Name
Asian Journal Of Chemistry
Microwave assisted synthesis of new heterocyclic compounds: 1, 2, 3-triazoles and tetrazoles and study of their biological activity
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The work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis

Publication Date
Sat Oct 01 2022
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Preparation and study effect of vacuum annealing on structure and optical properties of AgCuInSe<inf>2</inf> thin film
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Publication Date
Mon Jun 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Experimental Determination of the Elastic and Viscous Behavior of Polycarbonate Melts at Different Temperatures and Their Relationship to the Steady State Viscosity via the Cox-Merz Rule
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Rheological instrument is one of the basic analytical measurements for diagnosing the properties of polymers fluids to be used in any industry. In this research polycarbonate was chosen because of its importance in many areas and possesses several distinct properties.
Two kinds of rheometers devices were used at different range of temperatures from 220 ˚C-300 ˚C to characterize the rheological technique of melted polycarbonate (Makrolon 2805) by a combination of different investigating techniques. We compared the results of the linear (oscillatory) method with the non-linear (steady-state) method; the former method provided the storage and the loss modulus of melted polycarbonate, and presented the Cox-Merz model as well. One of the

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Assessment of Serum Level of Protein Carbonyl as a Marker of Protein Oxidation in Patients with Type 2 Diabetes Mellitus
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Background: Diabetes mellitus is a chronic disease with an increasing prevalence worldwide and characterized by an increase in oxidative stress and inflammation. The most important factor that is responsible for oxidative stress and production of reactive oxygen species (ROS) is hyperglycemia. The major targets of ROS are proteins. The most common and widely used biomarker of severe oxidative protein damage is protein carbonyl content.

The study was designed to assess the serum level of protein carbonyl as a marker of protein oxidation in patients with type 2 diabetes mellitus and to evaluate the effect of age, body weight, waist circumference, diabetic control and disease duration on the level

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Publication Date
Thu Dec 31 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESISAND STUDY OF THE COMPLEXES OF: N-(3,4,5-TRIMETHOXY PHENYL)-N- BENZOYL THIOUREA (TMPBT) WITH A NUMBER OF TRANSITION METALS AND THEIR INDUSTRIAL AND MEDICAL IMPORTANCE: SYNTHESISAND STUDY OF THE COMPLEXES OF: N-(3,4,5-TRIMETHOXY PHENYL)-N- BENZOYL THIOUREA (TMPBT) WITH A NUMBER OF TRANSITION METALS AND THEIR INDUSTRIAL AND MEDICAL IMPORTANCE
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This paper performance for preparation and identification of six new complexes of a number of transition metals Cr (lII), Mn (I1), Fe (l), Co (II), Ni (I1), Cu (Il) with: N - (3,4,5-Trimethoxy phenyl-N - benzoyl Thiourea (TMPBT) as a bidentet ligand. The prepared complexes have been characterized, identified on the basis of elemental analysis (C.H.N), atomic absorption, molar conductivity, molar-ratio ,pH effect study, I. Rand UV spectra studies. The complexes have the structural formula ML2X3 for Cr (III), Fe (III), and ML2X2 for Mn (II), Ni (II), and MLX2 for Co (Il) , Cu (Il).

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Publication Date
Wed May 15 2024
Journal Name
International Journal Of Religion
The Theory of Quantity in Measures and Scales a Comparative Jurisprudential Study
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Every body has a size and mass that distinguishes it from others and makes it different from others. Some of these bodies are huge and large in size, and some are small and light in weight. Among these masses and bodies are some that are dealt with by their size and weight, each according to its quantity, weight, and cheapness. This is why they created quantities by which these weights and quantities could be estimated, so they used measures and weights for that. Objectives: The research aims to know some measures and weights, such as the wife’s maintenance, the amount of zakat, etc.I found it to be a widely spread topic, and widely used in the folds of jurisprudence. During my reading of jurisprudence books, I found jurists using many qu

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