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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
Fri May 01 2009
Journal Name
Diyala Journal For Pure Science
Synthesis of Schiff bases of 2-thio-5-aryl-1,3,4- oxadiazole derivatives of possible biological activity

In this study, new derivatives of Schiff bases of 2-thio-5-aryl1,3,4-oxadiazole have been synthesized. The structures of these derivatives were characterized from their melting points, infrared spectroscopy and elemental analysis. The Schiff bases derivatives were tested for inhibition of E-coli and were all found to be active.

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Publication Date
Thu Apr 14 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Study The Effect of α-amylase Inhibitors Isolated from Plant Sources on Some Mold.: Study The Effect of α-amylase Inhibitors Isolated from Plant Sources on Some Mold.

Activity test of the inhibitors purified from barley and broad beans crop proved the inhibition activity against 6 types of rots Pencillium ssp and Aspergellusflavus and Aspergillus niger and Fusarium solani and Fusarium semitectum and Mucor with three concentrations 0.1 and 0.2 and 0.3 mg/ml, where the inhibitor purified from the second peak of broad beans proved that it had a higher inhibition activity against the growth of test rots which were 53.75 and 62.5 and 78.5 and 76.25 and 84 and 18.8% respectively, at 0.3 mg/ ml followed by the first peak of the inhibitor purified from broad beans the inhibition activity were 43.75 and 50 and 62.96 and 75 and 80 and 12.5 then the inhibitor purified from barley in which the inhibition activity

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Preparation and diagnosis of new types of Schiff bases one-and two- claw and complexes to study the effectiveness of chemical

In this research we prepared shiff bases unilateral claw( benzyl imine aniline ) and Bilateral claw ( benzayal-2-imine phenol ) in high purity reach to 98% , which it's prepared from aromatic amine with aldehydes, it's solid,thermosetting, not dissolved in water in general. Diagnosed prepared article by using infra red spectroscopy (IR) which shows azomethen grop at 1640cm-1 At this diagnosis we suggest tetra headral mechanism in this Circumstances For a reaction.

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Calculations For Sputtering Yield of Iron Bombarding by (H, D, T, He) Ions

Extended calculations for  sputtering yield   through bombed Iron – target   by ( H,D ,T ,He )  ions plasma are accomplished .The calculations include changing the  input    parameters  :    the energy  of ( H,D ,T ,He ) ions plasma, the hit target angle of Iron, change  atomic   mass  of incident ion. The program TRIM is used to accomplish these calculations. The results     show   that   sputtering   yield is   directly   dependent   on   these parameters. It can   change the incident angle of ( H,D ,T ,He ) ions   and energy&n

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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Laser
PDF Mechanical Properties of AISI 316L Stainless Steel Produced Via Selective Laser Melting

Abstract Additive manufacturing has been recently emerged as an adaptable production process that can fundamentally affect traditional manufacturing in the future. Due to its manufacturing strategy, selective laser melting (SLM) is suitable for complicated configurations. Investigating the potential effects of scanning speed and laser power on the porosity, corrosion resistance and hardness of AISI 316L stainless steel produced by SLM is the goal of this work. When compared to rolled stainless steel, the improvement is noticeable. To examine the microstructure of the samples, the optical microscopy (OM), scanning electron microscopy (SEM), and EDX have been utilized. Hardness and tensile strength were us

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Publication Date
Sun May 12 2019
Journal Name
Al-khwarizmi Engineering Journal
Effect of Quenching Media Variations on the Mechanical Behavior of Martensitic Stainless Steel

The purpose of this study is designate quenching and tempering heat treatment by using Taguchi technique to determine optimal factors of heat treatment (austenitizing temperature, percentage of nanoparticles, type of base media, nanoparticles type and soaking time) for increasing hardness, wear rate and impact energy properties of 420 martensitic stainless steel. An (L18) orthogonal array was chosen for the design of experiment. The optimum process parameters were determined by using signal-to-noise ratio (larger is better) criterion for hardness and impact energy while (Smaller is better) criterion was for the wear rate. The importance levels of process parameters that effect on hardness, wear rate and impact energy propertie

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Publication Date
Thu Nov 11 2021
Journal Name
Nano Express
Near-infrared PbS quantum dots functionalized with affibodies and ZnPP for targeted imaging and therapeutic applications
Abstract<p>We report a new theranostic device based on lead sulfide quantum dots (PbS QDs) with optical emission in the near infrared wavelength range decorated with affibodies (small 6.5 kDa protein-based antibody replacements) specific to the cancer biomarker human epidermal growth factor receptor 2 (HER2), and zinc(II) protoporphyrin IX (ZnPP) to combine imaging, targeting and therapy within one nanostructure. Colloidal PbS QDs were synthesized in aqueous solution with a nanocrystal diameter of ∼5 nm and photoluminescence emission in the near infrared wavelength range. The Z<sub>HER2:432</sub> affibody, mutated through the introduction of two cysteine residues at the C-terminus (</p> ... Show More
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Publication Date
Sun Nov 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Study of Some Cellulose Derivatives As Hydrogel For Control Drug Release

Neutral and semi-synthetic hydrophilic polymers are widely used

in pharmaceutical technology to fomlUlate as controlled release drugs

delivery systems ,cellulose derivatives is biocompatibilily, biodegradability , non-toxicity, its is a good candidate as drug carrier. In this study, polymers were used as cellulose derivatives like Methylcellulose (MC) & Soditun Carboxymetl1ylcellulose (NaCMC) as hydrogels for controlled delivery for two kinds of drugs, Cefotaxine

& Amoxycill ine trihydrate i n different media (Distilled water, Normal Saline & Buffer solution  PH=2). It has been shown that for sodium Carboxymethylcellulnse the drug release rate is more than the Mcthylcellulose and that the release

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Publication Date
Wed Mar 31 2021
Journal Name
Indones. J. Chem.,
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

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

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Corrosion and Corrosion Inhibition of α-Brass by Thiourea

The corrosion behavior and corrosion inhibition of α-brass (65.3% Cu, 34.4% Zn and others 0.3%) in 0.6 mol.dm-3 NaCl solution have been investigated using potentiostatic polarization technique, the main results obtained were expressed in terms of corrosion (Ec) and corrosion current (ic). The research was performed in neutral and slightly acidic media [pH=7 and pH=4] over the temperature range (288-318)K. It was found that the rate of corrosion increases with the increase of acidity and the increase of temperature. The rate of corrosion increased with the increase of temperature in conformity with Arrhenius equation. Values of activation energy (Ea*), pre-exponential factor (A) and entropy of activation (∆S*) have been derived f

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