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DFT, PM3, AM1, and MINDO/3 Quantum Mechanical Calculations for Some INHC Cs Symmetry Schiff Bases as Corrosion Inhibitors for Mild Steel

Density Functional Theory (DFT) at the B3LYP/ 6-311G basis set level and
semiemperical methods (PM3, AM1, and MINDO/3) were performed on six new
substituted Schiff bases derivatives of INHC (N-(3-(phenylidene-allylidene)
isonicotinohydrazide) using Gaussian-03 program. The calculated quantum chemical
parameters correlated to the inhibition efficiency were studied and discussed at their
equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of
inhibition efficiency of the Schiff bases derivatives, and local electrophilic and
nucleophilic reactivity have analyzed. Some physical properties also were studied
such as heat of formation, total energy and dipole moment...etc. Also vibration
frequencies and IR absorption intensities were carried out for the calculated Schiff
bases molecules.

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Publication Date
Sun Sep 29 2019
Journal Name
Iraqi Journal Of Science
Enhancing of Corrosion Protection of Steel Rebar in Concrete Using TiO2 Nanoparticles as Additive

     Nanomaterials became targeted materials for many important applications due to its huge surface area and quantum confinement effects. In this work TiO2 nanoparticles (30nm) were used as additive to enhance the corrosion protection of steel rebar in artificial concrete solution (Ca(OH)2 (2g), KOH (22.44mg), NaOH (8mg) in 1L of distilled water) against saline environment (3.5%NaCl) at four temperatures; 20, 30, 40, and 50á´¼C. Three different concentrations of TiO2 NPs were used namely; 1, 3, and 5% by weight. The corrosion parameters and pitting probability were followed using Tafel and cyclic polarization plots respectively. Protection enhancement was recorded at all TiO2<

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Publication Date
Thu Apr 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Novel Schiff Bases Derived From Pyromellitic Dianhydride

   The new Schiff bases derived from pyromellitic dianhydride were   synthesized  by  several  steps  reaction . A symmetrical  diamic acide  [I ]a-c  were  synthesized  by  the  reaction  of  pyromellitic  dianhydride  with  some aromatic  amines  (containing  electron  withdrawing , repulling  groups ) in dry acetone.      In the second step the  diacids were converted  to  their corresponding  diimide [II ]a-c using acetic anhydride and sodium acetate system as a dehydrating agent,    via  the  intra molecular  cyclization  steps&nbs

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Publication Date
Thu Dec 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Glutamic Acid as Corrosion Inhibitor for Aluminium in Acidic Medium

 Corrosion behavior of aluminium in 0.6 mol. dm-3 NaCL solution in acidic medium (      ) was investigated in the absence and presence of different concentrations of amino acid, glutamic acid, as environmentally – friendly corrosion inhibitor over temperature range (293-308)K. The investigation involved electrochemical polarization method using potentiostatic technique and optical microscopy, the inhibition efficiency increased with an increase in inhibitor concentration but decreased with increase in temperature. Results showed that the inhibition occurs through adsorption of the inhibitor molecules on the metal surface and it was found to obey Langmuir adsorption isotherm. Some thermodynamic paramet

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Publication Date
Thu Jul 01 2021
Journal Name
Iraqi Journal Of Science
Shell Model Calculations for Some Properties of 29-34Mg Isotopes

The calculations of the shell model, based on the large basis, were carried out for studying the nuclear 29-34Mg structure. Binding energy, single neutron separation energy, neutron shell gap, two neutron separation energy, and reduced transition probability, are explained with the consideration of the contributions of the high-energy configurations beyond the model space of sd-shell. The wave functions for these nuclei are used from the model of the shell with the use of the USDA 2-body effective interaction. The OBDM elements are computed with the use of NuShellX@MSU shell model code that utilizes the formalism of proton-neutron.

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
On Min - Cs Modules and Some Related Concepts

Our aim in this paper is to study the relationships between min-cs modules and some other known generalizations of cs-modules such as ECS-modules, P-extending modules and n-extending modules. Also we introduce and study the relationships between direct sum of mic-cs modules and mc-injectivity.

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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Synthesizing, Characterizing and Studying the Biological Activity of Some New Schiff-Bases Derivatives Containing the Monosaccharide Moiety

A new series of ?-D-glucose as Schiff bases derivatives is synthesized and characterized with studying their bioactivity. Hydroxyl groups at C (1,2&5,6) sugar moiety are converted into acetal form through a reaction with dry acetone using phosphoric acid and anhydrous zinc chloride as catalysts producing 1,2:5,6-di-O-isopropyledine ?-D-glucofuranose(I). The five memberd ring acetal of C(5,6) is hydrolyzed with acetic acid (65%)and a reaction of the new product with sodium periodate is carried on to get an aldehyde moiety which is used to produce a new series of Schiff bases through reacting with different amino compounds such as 4-amino antipyrene . The suggested chemical structures of the prepared compounds are confirmed by using UV., FT

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Publication Date
Sat Jun 15 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Antibacterial Activity of Some Novel Schiff S-Bases Compounds Containing Oxadiazole Ring


Condensation of 4-methoxybenzoyl hydrazine with 4- aminobenzoic acid in the presence of POCl3 gave the oxadiazole derivative [III] .This compound was demethylated with aluminium chloride to give series of 2- (4-hydroxy phenyl)-5-(4-amino phenyl)
1,3,4-oxadiazole [IV]. Series of Schiff s bases [V]n were synthesized by the condensation of compound [IV] with 4-n-alkoxy benzaldehyde in the presence of glacial acetic acid. Condensation of compounds [VI]n.  with adipoyl chloride in dry pyridine leads to the formation of a new homologous series [VI]n. The structures of the synthesized compounds were confirmed by physical and spectral means The new compounds [VI]n have been screened for their antibacterial activities . The results

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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some New MixedLigand Complexes Containing Schiff Base and 3-Picoline with Some Metal Salts

 Some metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand  have been synthesized and characterized on the basis of their  1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis of substituted (oxazepine, Diazepine, tetrazde) via Schiff Bases for 2- Aminobenzo Thaizole Derivatives

This work includs synthesis of several Schiff bases by condensation of 6- methoxy – 2- amino benzothiazole with some aldehydes and ketones (2- hydroxyl benzaldehyde, 4- hydroxyl benzaldehyde, 4- N,N –dimethy amino acetophenone, benzophenone) to abtain schiff bases (1-5). These schiff bases were found to react with phthalate anhydride to give oxazepine derivatives (6-10) that were reacted with primary aromatic amines to give Diazepine derivatives (11-15). Besides, we prepared new tetrazole derivatives (16-20) from the reaction of the prepared Schiff bases with sodium azide in the prepared compounds that were characterized by physical properties, FT-IR and some of the 1H-NMR and 13C –NMR spectroscopy.

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Publication Date
Sun Jan 20 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Gallic Acid as Corrosion Inhibitor for Aluminum 6061 in Alkali Solutions

      The research aims to study the corrosion of aluminum alloy(6061) in 0.6 mol. dm-3 NaCl solution in base medium  was examined with out and with Gallic acid as environmentally – friendly corrosion inhibitor at temperature range (298-313)K. The inhibitive action of gallic acid on corrosion of aluminum alloy(6061)  in KOH solution was examined through electrochemical polarization method using potentiostatic technique and surface analysis by optical microscopy,  Polarization measurements indicate that the examined compound act as a mixed type inhibitor. Results appeared that the inhibition occurs through adsorption of the inhibitor molecules on the metal surface and it was obeyed

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