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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
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Thu Feb 15 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
In Vitro Evaluation of the Activity of Punica granatum L. Aqueous and Methanol Extracts on the Trophozoites of Entamoeba histolytica
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Background: Entamoeba histolytica is the causative agent of amoebic dysentery and hepatic abscesses. Despite the efficacy of metronidazole in alleviating infectious diseases, the global dissemination of drug-resistant parasites raises the possibility that Punica granatum could serve as an effective natural alternative treatment. Objective: To evaluate the effect of P. granatum methanolic and aqueous extracts of various parts against E. histolytica trophozoites in an in vitro setting. Methods: Various concentrations (0.14, 0.7, 1.4, and 2.8 mg/ml) of P. granatum extracts of the flowers, leafs, peels, and seeds were chosen for this purpose. A culture medium containing 0.05x106/ml E. histolytica trophozoites was treated with different

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Publication Date
Thu Jul 01 2021
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Cu2FeSnSe4 Nanofilms
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Well dispersed Cu2FeSnSe4 (CFTSe) nanofilms were synthesized by hot-injection method. The structural and morphological measurements were characterized using XRD (X-ray diffraction), Raman spectroscopy, SEM (scanning electron microscopy), and TEM (transmission electron microscopy). Chemical composition and optical properties of as-synthesized CFTSe nanoparticles were characterized using EDS (energy dispersive spectroscopy) and UV-Vis spectrophotometry. The average particle size of the nanoparticles was about 7-10 nm. The UV-Vis absorption spectra showed that the synthesized CFTS nanofilms have a band gap (Eg) of about 1.16 eV. Photo-electrochemical characteristics of CFTSe nanoparticles were studied and indicated their potential application

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and polymerization of several unsaturated
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I attended some amides non grassy substitutes such as acrylic compounds Amaid Electron Amaid and Alsinamamaid interaction unsaturated acids such as acrylic acid or Ketronk ????????? with primary amines Malkhtlfah of acrylic monomers Alamayd

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and characterization of 2 hydroxy
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diasotiation compondnds sulphate upon with melting elemental aryl been used in his mouth for a while of studied

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Publication Date
Tue Aug 23 2022
Journal Name
International Journal Of Health Sciences
Synthesis and characterization of methotrexate nanoparticals
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The MTX was converted to MTX nanoparticles by the modified method based on changing the pH gradually with exposure to ultrasound and shaking , changing the pH with exposure to ultrasound plays an significant role in the formation of nanoparticles, and this is shown in some previous studies. As the change in pH affects the nature of bonding between molecules, as well as the strength of bonding that depends on the change of electrical charges The exposure to ultrasound waves will greatly affect the breakdown of large particles into small particles that reach the level of nanoparticles. The MTX NPs formation was characterized by UV-Vis spectra analysis , Atomic force microscopy (AFM) analysis, Scanning electron microscope (SEM) and Fou

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Publication Date
Thu Jun 29 2017
Journal Name
College Of Islamic Sciences
Opinions of Abu Bakr Muhammad bin Al-Fadl Al-Bukhari Al-Hanafi (d. 381 AH): In acts of worship: the books of fasting and Hajj
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In The Name of Allah Most Gracious Most Merciful

Scholars, past and present, have paid attention to the books of Fasting and Hajj, and they have compiled literature on that, and they have written treatises and researches. The best days, and as for the pilgrimage, it is one of the great pillars of Islam, which God Almighty has distinguished by making its rituals in the best of places, which is the Sacred House of God.

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Publication Date
Wed Mar 30 2022
Journal Name
College Of Islamic Sciences
The interpreter Shamus al- Deen Ibn al – Labban (749H) his biography and scientific efforts
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- Abstract -

 This research tackles one of this nations scholar , was not studied by other researchers . Many of us know nothing about his life , books , arguments in a manner Like other scholars of this nation . Therefore , it is the task of this study , in a response to the favour of Ibn al – Labban on us , to reveal his works .

       This study deals with him through four sections . section one investigate his biography , including six sub divisions regarding his name date of birth , Life , his father life , death , and finally , this section concludes with the embarrassment which might a reader face in differentiation between Ibn al – labban and the other respec

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Educational And Psychological Researches
The psychological, social and academic problems that encounter students of college of education in Al-Anbaar University /Al-qaim
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The study aims to identify the psychological, social, and academic problems that encounter students at the college of education. To this end, the researcher utilized the descriptive approach, where a questionnaire was used as a tool to collect the study data. The findings of study revealed that the main academic problems are inability to understand what the students read, lack of concentration over the process of studying. The Difficulty of preparation for test. Lack of ability to memorize quickly. As for the prominent social problems: the excessive usage of social media that drove students away from their main tasks, the Lack of participation in social activities, the scarcity the religious information. The psychological problems includ

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