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Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine
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The crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H...X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the structures feature at least one of the three most common intermolecular contacts, suggesting a clear relationship between the intermolecular contacts and the packing arrangements of the structures. Both the intermolecular contacts and packing arrangements appear to be remarkably consistent between structures featuring different functional groups, with the expected exception of the carboxylic acid derivative 4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl) benzoic acid (L11), where the introduction of a strong hydrogen-bonding group results in a markedly different supramolecular structure being adopted. The occurrence of these structural features has been compared with the packing efficiency of the structures and their melting points in order to assess the relative favourability of the supramolecular structural features in stabilizing the crystal structures.

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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
Wed Aug 31 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Some Metals Complexes with New Acidicazo Ligand 4-[(2-Amino-4-Phenylazo)-Methyl]-Cyclohexane Carboxylic Acid
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      4-[(2-Amino-4-phenylazo)-methyl]-cyclo hexane carboxylic acid, a new Azo (LH2) ligand, was synthesized by reaction of the diazonium salt of trans-4-(amino-methyl) cyclo hexane carboxylic acid with 3-amino phenol. The azo ligand was characterized by micro elemental analysis (C.H.N.O.) and TGA as well as spectroscopic techniques (UV-Vis, FTIR, 1H-NMR, and LC-Mass). Atomic absorption, elemental analysis, infrared, LC-Mass, TGA, and UV-Vis spectral methods, as well as conductivity and magnetic susceptibility, were used to characterize the complexes of Ni (II), Pd (II), and Pt (IV). The following general formula has been given for the produced compounds based on the results obtained, which are as followi

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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

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Publication Date
Mon May 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Determination of Adenosine Deaminase Activity in type 1 and type 2 Diabetes Mellitus
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         Serum adenosine deaminase (ADA) activity was determined in 30 blood sample of type 1 diabetic individuals 30 blood sample for the type 2 and 15 normal children as a control for type 1 15 normal adults as control for type 2. The mean ADA activity and specific activity in type 1 was (8.85± 5.55 U/mg of protein) which is compared with control (32.11± 1.54 U/mg of protein) while in type 2 was (48.46±11.91 U/mg of protein) is compared with control (5.18± 2.27 U/mg of protein ). We conclude that the altered blood level of ADA activity may help in predicting immunological dysfunction in diabetic individuals and also has a prognostic value.

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some Metal Complexes of [4-Methoxy-N-(pyrimidine-2-ylcarbamothioyl)benzamide]
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A new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.

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Publication Date
Fri Mar 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Evaluation of accounting procedures for joint arrangements in the Iraqi environment and their reflection on the quality of financial reporting
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The research aims to assess the local accounting procedures related in one of developments that have taken place, and largely on the structure of the Iraqi economic activity. But a partnership between the (public and private sector), or one of the types of joint arrangements, and through the use of the analytical method and extrapolate the reality of the accounting treatments in Company research sample. Research found to a number of conclusions that the unified accounting system applied in the economic units that deal with contracting joint arrangements formula suffers from obvious shortcomings, and reflected the common arrangements suffer from obvious shortcomings. and reflected on the quality of financial reporting, and the urgent need

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One
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A new imidazolidine 4-one derivative, of namly 2-[2-(4-Bromo-phenyl)-imidazo [1,2-a] pyridine-3-yl]-3-(4-nitro-phenyl)-imidazolidine-4-one (BPIPNP) was investigated as corrosion inhibitor for carbon steel in salty (3.5% NaCl) and acidic (0.5M HCl) solutions using potentiometric polarization measurements. The results revealed that the percentage inhibition efficiencies (%IE) in the salty solution (90.67%) are greater than that in the acidic solution (83.52%). Experimentally, the thermodynamic parameters obtained have supported a physical adsorption mechanism and which followed Langmuir adsorption isotherm. Density Functional Theory (DFT) of quantum mechanical method with B3LYP 6-311++G (2d, 2p) level was used to calculate geometrical stru

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Publication Date
Sat Apr 01 2017
Journal Name
Iosr Journal Of Computer Engineering (iosr-jce)
A New Approach to DNA, RNA, and Protein Motifs Templates Visualization and Analysis via Compilation Technique
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Motifs template is the input for many bioinformatics systems such codons finding, transcription, transaction, sequential pattern miner, and bioinformatics databases analysis. The size of motifs arranged from one base up to several Mega bases, therefore, the typing errors increase according to the size of motifs. In addition, when the structures motifs are submitted to bioinformatics systems, the specifications of motifs components are required, i.e. the simple motifs, gaps, and the lower bound and upper bound of each gap. The motifs can be of DNA, RNA, or Protein. In this research, a motif parser and visualization module is designed depending on a proposed a context free grammar, CFG, and colors human recognition system. GFC describes the m

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization of Some Thiourea Derivatives Based on 4-Methoxybenzoyl Chloride as Antioxidants and Study of Molecular Docking
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     Ten new thiourea derivatives 1-10 were prepared in this work using a two-step process that involved reacting 4-methoxybenzoyl chloride with KSCN to afford 4-methoxybenzoyl isothiocyanate. This was followed by reaction with various amines (primary amines, secondary amines, and diamines) to give the aforementioned title products 1-10. These products were characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Using the DPPH scavenging method, the antioxidant activity of thiourea products was investigated, and derivative 8 had the greatest antioxidant activity in comparison to the other derivatives. Moreover, molecular dockin

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