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Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calculations. Also, the recorded and calculated IR spectra of the complexes suggested that the coordination of Schiff base is a bidentate ligand with Cu and Ni complexes and a tridentate ligand with Co, Cr, and Zn complexes. The electronic structures of the complexes were investigated by DFT calculations, showing several degrees of HOMO-LUMO energy gaps between complexes. The complexes were studied for their DNA interaction activities. The synthesized ligand and its metal complexes were evaluated for antimicrobial properties against bacterial strains of Bacillus subtilis (G+), Enterobacter cloacae (G-), and Staphylococcus aureus (G+). These complexes considered in this study showed good antimicrobial activity.

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Publication Date
Sat Jan 01 2022
Journal Name
Iranian Journal Of Ichthyology
Adsorption of Phosphorous and Zinc, and their interaction and processing power on Bentonite
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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
Ligand reduction in variously substituted cerium (IV) tetrakis acetylacetone complexes by electrochemistry technique
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In this work, substantial evidence was obtained for ligand reduction in cerium tetrakis acac complexes. Also, this ligand reduction of a negatively charged ligand proved to depend far less on the nature central metal than neutral ligands does. It is supposed that in Mz(acac)z complexes the charge is distributed evenly over the whole molecule. In this work these complexes were prepared and characterized by IR and CHN analysis to indicate the purities of these complexes. The electrochemistry techniques were shown as obtained for ligand reduction. This research was carried out at School of Chemistry and Molecular Science, Sussex University, U.K.

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Pharmaceutical Sciences And Research
synthesis new hetrocyiclic compound derived from fouroic acid
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Publication Date
Sat Apr 01 2023
Journal Name
Iraqi Journal Of Applied Physics
Calculations of Nuclear Two-Component State Density in Non-Equidistant Spacing Model with Modified Williams
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Publication Date
Sun Sep 01 2024
Journal Name
Inorganic Chemistry Communications
Investigation of optical, mechanical, thermal, wettability, and antibacterial activity of polyvinyl alcohol mixed with clay nanoparticles
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Publication Date
Sun Jun 03 2012
Journal Name
Baghdad Science Journal
Copolymerization of Acrylamide with Acrylic acid
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Low conversion copolymerization of acrylamide AM (monomer-1) have been conducted with acrylic acid AA in dry benzene at 70°C , using Benzoyl peroxide BPO as initiator . The copolymer composition has been determined by elemental analysis. The monomer reactivity ratios have been calculated by the Kelen-Tudos and Finman-Ross graphical procedures. The derived reactivity ratios (r1, r2) are: (0.620, 0.996) for (AM / AA) systems , and found that the reactivity of the monomer AA is more than the monomer AM in the copolymerization of (AA/AM) system. The reactivity ratios values were used for microstructures calculation.

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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Synthesis of 2-(4-Acetyl-phenyl)-4-nitro-isoindole-1, 3-dione chalcones were performed by fusion of 3-nitro phthalic anhydride with p-aminoacetophenone. Then the later was grinded with different aromatic aldehydes in the presence of sodium hydroxide to produce new chalcones derivatives A3-10 without using any solvent formation of new N- arylphthailimide chalcones were confirmed by FT-IR,1HNMR, 13CNMR spectroscopy and all final compounds were tested for their antifungal and antibacterial activity some of them showed more biological activity than the standard drugs

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Thu Jan 30 2014
Journal Name
Al-kindy College Medical Journal
THE PREVALENCE AND ANTIMICROBIAL RESISTANCE OF PSEUDOMONAS SPECIES IN PATIENTS WITH CHRONIC SUPPURATIVE OTITIS MEDIA
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Background: Chronic suppurative otitis media (CSOM) is the result of aninitial episode of acute otitis media and is characterized by a persistent discharge from the middle ear through a tympanic perforation for at least 2 weeks duration. It is an important cause of preventable hearing loss, particularly in the developing world.Methods. 1. To get an overview on the bacterial ear infection profile in general 2. To assess the antibiotic resistance of Pseudomonal infection (PS) particularly since it is usually the commonest infection to cause otitis media and the most difficult to treat due to the problem of multi drug resistance... A cross sectional study was done which included 405 patient of CSOM patients196 (48%) case were males ,209 (52

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