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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 10 2021
Journal Name
Baghdad Science Journal
Account the expected values ??for a single particle to a group of atoms and ions
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Technique was used to retail for analyzing atom beryllium ion cathode of an atom lithium to six pairs of functions wave which two ?????? and the rest of the casing moderation and to analyze atom lithium ion Mob atom beryllium to three pairs of functions wave pair of casing and the rest of the casing moderation using function wave Hartree Fock and each casing email wascalculate expected values ??....

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Publication Date
Sat Jan 31 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Occlusal features, perception of occlusion and orthodontic treatment need and demand among 13 years aged Baghdadi students Part II: (Cross sectional epidemiological study)
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Background: The present study aimed to assess the distribution, prevalence, severity of malocclusion in Baghdad governorate in relation to gender and residency Materials and Methods: A multi-stage stratified sampling technique was used in this investigation to make the sample a representative of target population. The sample consisted of 2700 (1349 males and 1351 females) intermediate school students aged 13 years representing 3% of the total target population. A questionnaire was used to determine the perception of occlusion and orthodontic treatment demand of the students and the assessment procedures for occlusal features by direct intraoral measurement using veriner and an instrument to measure the rotated and displaced teeth. Results a

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Azo Dyes Derivatives Via Chalcone and Study Some of Their Biological Activity
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This work includes synthesis of new six membered heterocyclic rings with effective amino group using the reaction of benzylideneacetophenone (chalcone) (1) with thiourea or urea in alcoholic basic medium to form: 1,3-thiazen-2-amine (2), and 1,3-oxazin-2-amine (8) respectively. The diazotization reaction was carried out with sodium nitrite in presence of hydrochloric acid to form diazonium salts which suffered coupling reaction with naphthols and phenols in the presence of sodium hydroxide to form colored azo dyes (4-7, and 10-13). o-methylation reaction of compounds (7) and (10) yielded : 1,3-thiazin -2-yl-diazenyl (14), and 1,3-oxazin-2-yl-diazenyl (15) respectively.The new compounds were characterized using vario

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline
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Metal complexes of Cu (II), Fe (III) and Mn (II) with Quinaldic acid (L1) and 1, 10-Phenathroline (L2) are synthesized and characterized by standaral physic- chemical procedures (element analysis, metal analysis, FTIR, Uv-Vis, magnetic moment and conductometeric measurements). On the base of these studies, mononuclear and six coordinated octahedral geometry and nonelectrolyte of these complexes have been proposed. The standard heat of formation (?Hºf) and binding energy (?Eb) for the free ligands and their complexes are calculated by using the PM3 method at 273K of Hyperchem.-8 program. The complexes are more stable than their ligands. Moreover, the electrostatic potential of free ligands are measured to investigate the reactive site of th

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Publication Date
Wed May 10 2017
Journal Name
Parasitology
The antifungal Aureobasidin A and an analogue are active against the protozoan parasite<i>Toxoplasma gondii</i>but do not inhibit sphingolipid biosynthesis
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Toxoplasma gondiiis an obligate intracellular protozoan parasite of the phylum Apicomplexa, and toxoplasmosis is an important disease of both humans and economically important animals. With a limited array of drugs available there is a need to identify new therapeutic compounds. Aureobasidin A (AbA) is an antifungal that targets the essential inositol phosphorylceramide (IPC, sphingolipid) synthase in pathogenic fungi. This natural cyclic depsipeptide also inhibitsToxoplasmaproliforation, with the protozoan IPC synthase orthologue proposed as the target. The data presented here show that neither AbA nor an analogue (Compound 20), target the protozoan IPC synthase orthologue or total parasite sphingol

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Publication Date
Tue Mar 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Natural preparation of rice husk-derived silica and eggshell-derived calcium carbonate composite as a coating material for dental implant
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Background: The world is in front of two emerging problems being scarceness of virgin re-sources for bioactive materials and the gathering of waste production. Employment of the surplus waste in the mainstream production can resolve these problems. The current study aimed to prepare and characterize a natural composite CaO-SiO2 based bioactive material derived from naturally sustained raw materials. Then deposit this innovative novel bioactive coating composite materials overlying Yttria-stabilized tetragonal zirconia substrate. Mate-rials and method; Hen eggshell-derived calcium carbonate and rice husk-derived silica were extracted from natural resources to prepare the composite coating material. The manufac-tured powder was characterized

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Ali Al Bazergan and its impact on the intellectual, political and administrative in Iraq 1887-1958 Historical Study
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The historical person study as a personality to the AL- Bazargan, one of the important
studies, is the shed light on the character had an effect of the political life in Iraq, an important
historical era involved many events, coincided with a national and historical by this personal
at the events successive positions that stage of the history of Iraq, especially if we know,
strongly his loyalty to the homeland and the earth, and intense hatred for any occupation or
colonization desecrate the land...
This was evident during his participation and his supervisor in 1920 liberal revolution
against the British occupation, and urged the need for adherence to the principles of
independence, and the emphasis on the nation

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Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Construction of Anisotype CdS/Si Heterojunction and Lineup Using I-V and C-V Measurements
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Near-ideal p-CdS/n-Si heterojunction band edge lineup has been investigated for the first time with aid of I-V and C-V measurements. The heterojunction was manufactured by deposition of CdS films prepared by chemical spray pyrolysis technique (CSP) on monocrystalline n-type silicon. The experimental data of the conduction band offset Ec and valence band offset Ec were compared with theoretical values. The band offset Ec=530meV and Ev=770meV obtained at 300K. The energy band diagram of p-CdS/n-Si HJ was constructed. C-V measurements depict that the junction was an abrupt type and the built-in voltage was determined from C-2-V plot

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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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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Removal of Zinc ions from industrial wastewater with wool fibers
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In this research, the efficiency of low-cost unmodified wool fibers were used to remove zinc ion from industrial wastewater. Removal of zinc ion was achieved at 99.52% by using simple wool column. The experiment was carried out under varying conditions of (2h) contact time, metal ion concentration (50mg/l), wool fibers quantity to treated water (70g/l), pH(7) & acid concentration (0.05M). The aim of this method is to use a high sensitive, available & cheep natural material which applied successfully for industrial wastewater& synthetic water, where zinc ion concentration was reduced from (14.6mg/l) to (0.07mg/l) & consequently the hazardous effect of contamination was minimized.

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