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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
Fri Jan 03 2020
Journal Name
Chalcogenide Letters
THE EFFECT OF Ag CONTENT AND HEAT TREATMENT ON STRUCTURAL AND MORPHOLOGICAL PROPERTIES OF THIN (Cu1-xAgx)2 ZnSnSe4 FILMS
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(Cu1-x,Agx)2ZnSnSe4 alloys have been fabricated with different Ag content(x=0, 0.1, and 0.2) successfully from their elements. Thin films of these alloys have been deposited on coring glass substrate at room temperature by thermal evaporation technique under vacuum of 10-5Torr with thickness of 800nm and deposition rate of 0.53 nm/sec. Later, films have been annealed in vacuum at (373, and 473)K, for one hour. The crystal structure of fabricated alloys and as deposited thin films had been examined by XRD analysis, which confirms the formation of tetragonal phase in [112] direction, and no secondary phases are founded. The shifting of main polycrystalline peak (112) to lower Bragg’s angle as compared to Cu2ZnSnSe4 angle refers to incorpora

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Publication Date
Sat Jun 30 2012
Journal Name
Al-kindy College Medical Journal
Assessment of Neck Circumference Measurement among Type 2 Diabetic Patients in Identifying: Obesity and the Likelihood of Developing Metabolic syndrome.
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Background: Obesity is an evolving major health problem in both developed and developing countries. Traditional obesity indices as body mass index, waist circumference, waist-hip-ratio are well known measures to identify obese subjects, however, neck circumference as an index of upper-body obesity was found to be a simple and time-saving screening measure that can be used to identify obesity and the likelihood of developing metabolic syndrome in type 2 diabetic patients.
Aim: to investigate the relationship of neck circumference (NC) to obesity and metabolic syndrome in Iraqi subjects with type 2 diabetes.
Methods: The study group included 90 type 2 diabetic subjects (48 men and 42 women) aged 30-68 years. The subjects were those w

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1, 3, 4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1, 3, 4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their correspondinghydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) a

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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
The nuclear level density parameter
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The nuclear level density parameter  in non Equi-Spacing Model (NON-ESM), Equi-Spacing Model (ESM) and the Backshifted Energy Dependent Fermi Gas model (BSEDFG) was determined for 106 nuclei; the results are tabulated and compared with the experimental works. It was found that there are no recognizable differences between our results and the experimental -values. The calculated level density parameters have been used in computing the state density as a function of the excitation energies for 58Fe and 246Cm nuclei. The results are in a good agreement with the experimental results from earlier published work.

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Publication Date
Sun Oct 09 2022
Journal Name
Chemical Methodologies
Synthesis, Characterization, Thermal Analysis and Bioactivity of Some Transition Metals Complexes with New Azo Ligand
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4-Amino-N-(5-methyl-isaxazol-3-yl)-benzenesulfonamide, a new azo (LH) ligand, was synthesized by reacting the diazonium salt of Sulfamethoxazole with coupling compound 3-amino phenol. Spectroscopic techniques (UV-Vis, FTIR, 1H &13C-NMR, and LC-Mass) as well as micro elemental analyses (C.H.N.O) and TGA and SDC were used to identify the azo ligand. Complexes of (Zn(II), Cr(III), Cu(II) and VO(II)) were produced and characterized by atomic absorption, elemental microanalysis, infrared, LC-Mass, TGA, DSC and UV-Vis spectral techniques, as well as conductivity and magnetic quantifications. All the complexes had a 1:2 metal-ligand ratio, and non-electrolytes at all complexes and tetrahedral geometry suggested except Cr-complex, which demonstrate

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Publication Date
Mon Jan 07 2019
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis, Spectral Studies and Microbial Evaluation of Azo Dye Ligand Complexes with Some Transition Metals
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1-(4-amino-3-(benzo[d]thiazol-2-yldiazenyl)phenyl)ethanone has been synthezied by reaction the diazonium salt of 2-aminobenzothiazole with 4-aminoacetophenone. Specroscopic studies ( FTIR,UV-Vis, 1H and 13CNMR) and microelemental analysis (C.H.N.S.O) are use to identified of the azo ligand. Metal chelates of some transition metals were performed as well depicted. Complexes were identified using atomic absorption of flame, elemental analysis, infrared and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied followed the mole ratio and continuous contrast methods, Beer's law followed during a concentration scope (1×10-4 - 3×10-4 mol/L). height molar absorbtivity of compoun

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Publication Date
Fri Oct 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization , Thermal Studies and Antioxidant Activities of Transition Metal Complexes with Azo Dye ligand
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Diazotization reaction between 1-(2,4,6-Trihydroxy-phenyl)-ethanone and diazonium salts was carried out resulting in ligand 4-(3-Acetyl-2,4,6-trihydroxy-phenylazo)-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide, this in turn reacted with the next metal ions (V4+ , Cr3+ , Mn2+ and Cu2+) forming stable complexes with unique geometries such as (Octahedral for both Cr3+ , Mn2+ and Cu2+ ,squar pyramidal for V4+). The creation of such complexes was detected by employing spectroscopic means involving ultraviolet-visible which proved the obtained geometries, fourier transfer proved the formation of azo group and and the coordination with metal ion through it. Pyrolysis (TGA & DSC) studies proved the coordination of water residues with me

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Preparation of some azo compounds by diazotization and coupling of 2- amino -5 – thiol -1,3,4- thiadizaole
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2- amino -5- thiol-1,3,4- thiadiazole (S1) was prepared by cyclic locking of thiosemicarbazide in the presence of anhydrous sodium carbonate and CS2. diazotization of (S1) compound gave diazonium salt (S2) that reacts with different activated aromatic compounds to get the following azo compounds ,2 [(4- aminophenyl) diazenyl ] 1,3,4- thiazdiazole-5- thiol (S3) ,2-[4-amino- 1-naphthyl diazenyl] -1,3,4 – thiazdiazole-5-thiol (S4) , 3-amino-4-[(5- mercapto -1,3,4- thiadiazole -2-yl) diazenyl ] phenol(S5) ,1-[(5-mercapto-1,3,4-thiadiazole-2-yl) diazenyl] -2-naphthol (S6) , 5-{[4-(dimethylamino) phenyl] diazenyl}-1,3,4-thiadiazole-2- thiol(S7) ,5-{[4-(diethylamino) phenyl] diazenyl}-1,3,4- thiadiazole-2- thiol(S8) ,2- amino-5-[(5-mercapto-1,3

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Publication Date
Fri Jan 01 2021
Journal Name
Biochem. Cell. Arch.
SYNTHESIS AND CHARACTERIZATION OF SOME NEW METALS COMPLEXES OF 2-(3-ACETYLTHIOUREIDO)-3-PHENYLPROPANOIC ACID (APA)
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ABSTRACT : A new ligand [ 2- (3-acetylthioureido)-3-phenylpropanoic acid (APA) is synthesized by reaction of acetyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(APA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.