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Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions
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The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the synthesized complexes shows that the environment surrounding the central metal ion in the complexes adopted a distorted octahedral configuration. Moreover, the conductivity measurements show a non-electrolytic character for the [Pb(L)(phen)] complex and an electrolytic character for the [Al(L)(phen)]Cl and K[Ag(L)(phen)] complexes. The experimental infrared data are supported by density functional theory (DFT) calculations using the B3LYP level of theory and LANL2DZ basis set. The vibrational frequencies of the molecules are computed using the optimized geometry obtained from the DFT calculations. The calculated vibrational frequencies have been compared with obtained experimental values. 1H and 13C-NMR chemical shifts were computed for the H2L ligand using the DFT/GIAO method. Additionally, the molecular electronic structures of the complexes have been investigated by DFT calculations.

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Ovonic Research
Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Jalal AL-deen ALhanafi and his educational effect on the IRAQI society - A historical study
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Sheikh Hanafi was born in one of the popular shops of Baghdad with interlocking social relations, and had a profound impact this camp where his talents in the first Venco loving to Mahalah and Baghdad and was born with this development since his days looked forward to the folklore and folk. In the middle of his youth, including authoring loves the heritage of folk legacies began in motion, from Baghdad, books, articles, research has brought him wide acclaim were not possible without the seriousness and diligence, independence and self-Asamath that mushroom on them
The trip was one of his tools in the scientific fame has gone to many Eastern and Asian countries and visited religious and literary institutes and delivered the lectures an

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Effect of different concentration of Gibberellic and Proline acid in the growth and production of pea plant Pisum sativum L.
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This experiment was conducted to evaluate the effect of foliar spraying with gibberellic acid concentrations (0,50,100)mg.L­¹ and proline acid concentrations (0, 25, 50)mg.L­¹ and their interactions on some growth parameters of pea plant using clay pots in the botanical garden of Biology Department College of Education for pure science Ibn –Al-Haitham ,Baghdad University, for the growing season 2012-2013 the experiment involved the studing of some growth parameters as plant?s height, dry weight, wt. of pods.plant­¹, biology yield and the concentration of some major elements (nitrogen, phosphorus and calcium) in plant?s seeds. The experiment was designed according to Completely Randomized Desig(CRD) with three replications. R

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Publication Date
Sun Dec 31 2023
Journal Name
College Of Islamic Sciences
The book Al-Durr Al-Manzoum in the dropping of prayer and fasting by Issa Al-Safti Al-Hanafi, who died in the year (1143 AH)
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At the conclusion of my research for this readiness, I am ready to show the most important results I have reached, of which I can mention the most important:
Sheikh Al-Safti was a memorizer and jurist, and all the scientific strokes that he left behind for subsequent generations were in the disciplines of Hanafi jurisprudence, and this does not obscure the opinions of the jurists of other schools of thought. But among them: that these lines continue on a group of fatwas for the later in the gold of Abu Hanifa, may God have mercy on him, and then the books of fatwas usually refer to what is below the evidence.

He has no shock other than the knowledge of jurisprudence; And for this reason, it is due to the fact that the s

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Purification and characterization of L-asparaginase produced from Bacillus sp.
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The objective of this study was to isolate and identify the asparaginase-producing bacteria, then purify and characterize the enzyme in order to investigate their properties in the future. Fifteen local bacterial isolates were isolated from various sites in the city of Baghdad, identified by conventional morphological and biochemical procedures, and confirmed using vitek 2 methods, and submitted to primary screening processes for asparaginase production. For secondary screening, eight isolates with the greatest yellow zone ability on a specific solid medium were chosen. Bacillus sp. was reported to have the highest enzyme production (7.5 U/mg proteins). After 24 hours of incubation, submerged fermentation yielded optimal conditi

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and characterization of some heterocyclic including oxazoles,Thiazoles, Pyridazines, phthalizines and Pyrazoles with evaluating of biological activity.
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A series of new compounds including p-bromo methyl pheno acetate [2]. N-( aminocarbonyl)–p-bromo pheno acetamide [3] , N-( aminothioyl) -p-bromo phenoacetyl amide [4], N-[4-(p-di phenyl)-1,3-oxazol-2-yl]-p-bromopheno acetamide [5],N-[4-p-di phenyl]-1,3-thiazol-2-yl-p-bromo phenoacet amide [6], p-bromopheno acetic acid hydrazide [7] , 1-N-(p-bromo pheno acetyl)-1,2-dihydro-pyridazin-3,6- dione [8], 1-N-(p-bromo pheno acetyl)-1,2-dihydro-phthalazin-3,8- dione[ 9], 1-(p-bromo pheno acetyl)-3-methylpyrazol-5-one [10] and 1-(p-bromo phenol acetyl)- 3,5-dimethyl pyrazole [11] have been synthesized. The prepared compounds were characterized by m.p.,FT-IR and 1H-NMR spectroscopy. Also ,the biological activity was evaluated .

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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
The Association of Myasthenia Gravis with HLA class II Antigens in Iraqi Patients
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The nature and intensity of the association of myasthenia gravis (MG) with distinct human leukocyte antigen (HLA) haplotypes differ between ethnic populations, so this study determined the association of HLA class II antigens with myasthenia gravis (MG) in Iraq.The study included Iraqi patients diagnosed with MG and two control groups the first of 54 insulin dependent diabetes mellitus patients and the second of 237 subjects as a normal control group. The test used was microlymphocytotoxicity test.The work was done in the Teaching Laboratories/Medical City/Baghdad.Results: positive associations were observed (etiological risk factors) as follows: 1. HLA-DR locus showed one positively associated allele when compared to healthy control and th

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Publication Date
Thu Oct 08 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of autologous bone marrow-derived stem cells with estimation of molecular events on tooth socket healing in diabetic rabbits (Immunohistochemical study)
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Background: Healing of a tooth extraction socket is a complex process involving tissue repair and regeneration. It involves chemotaxis of appropriate cells into the wound, Transformation of undifferentiated mesenchymal cells to osteoprogenitor cells, proliferation and differentiation of committed bone forming cells, extracellular matrix synthesis, mineralization of osteoid, maturation and remodeling of bone. These cellular events are precisely controlled and regulated by specific signaling molecules. Some of these like transforming growth factor beta (TGF-?), vascular endothelial growth factor (VEGF), bone morphogenetic proteins (BMP) and insulin like growth factors (IGF) are well conserved proteins involved in the initial response to injur

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Publication Date
Tue Feb 01 2022
Journal Name
Materials Chemistry And Physics
Structural, surface electronic bonding, optical, and mechanical features of sputtering deposited CrNiN coatings with Si and Al additives
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Publication Date
Tue Dec 01 2020
Journal Name
Systemic Reviews In Pharmacy
Theoretical and thermodynamics studies of complexes formation between natural flavonoids and Hg (II) Ion
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