Preferred Language
Articles
/
ijs-10070
Quantum Mechanical Calculations for Some PINH Cs Symmetry Schiff Bases as Corrosion Inhibitors for Mild Steel
...Show More Authors

Density Functional Theory (DFT) at the B3LYP/6-311G basis set level was performed on six new substituted Schiff base derivatives of PINH [(phenylallylidene) isonicotinohydrazide], The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap [ΔE(HOMO-LUMO)], hardness (η), softness (S), dipole moment (μ), electron affinity (EA), ionization potential (IE), the absolute electronegativity (χ), Global electrophilicity index ( ) and the fraction of electron transferred (ΔN), all have discussed at their equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of inhibition efficiency of the Schiff bases derivatives, and local reactivity were analyzed using Mulliken population analysis. The local reactivity has been studied through condensed softness indices in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks. Also vibration frequencies and IR absorption intensities were carried out for the calculated Schiff bases molecules. Also some physical values were studied such as heat of formation and total energy.

View Publication Preview PDF
Quick Preview PDF
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
...Show More Authors

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

... Show More
View Publication
Scopus (4)
Crossref (2)
Scopus Clarivate Crossref
Publication Date
Tue Jun 30 2015
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Isolation and identification of Bacillus stearothermophilus and study the inhibition effect of squeezed grape waste extract on it.: Isolation and identification of Bacillus stearothermophilus and study the inhibition effect of squeezed grape waste extract on it.
...Show More Authors

The aim of this study was to know the inhibition activity of squeezed grape waste extract on Bacillus stearpthermophilus by using three different tempretures degree 40, 60 and 80c, in order to reduce the time exposure of food for preservation. This study include two branchs: First: isolation and identification of Bacillus stearothermophilus from soil, 5 sample were collected from the soil of the college agriculture/Baghdad university. Samples were cultured on nutrient agar, microscopic and culturing tests were conducted and many biochemical tests were done. The isolates were cultivated at 55 c and 65 c for differentiate it from Bacillus coagulans which is can't grow at 65 co. The c

... Show More
View Publication Preview PDF
Publication Date
Fri Mar 27 2020
Journal Name
Iraqi Journal Of Science
Influence of ZnO Nanoparticles on Candida albicans of Human Male Pleural Fluid
...Show More Authors

The utilization of metal oxide nanoparticles, especially zinc oxide, is of a great importance in the medical field because of its physical and chemical properties as well as its antimicrobial potential effects. In our study, the ZnO nanoparticles were synthesized by the precipitation method where pH=14. ZnO nanoparticles were characterized by ultraviolet–visible spectroscopy, X-ray diffraction (XRD), transmission electron microscopy (TEM) and atomic force microscope (AFM). Antifungal activity of the ZnO was tested against candida albicans. The results showed that C. albicans (15 samples) became resistant to the fungal activity after testing its sensitivity to several types of fungal antibiotics. UV-vis spectroscopy, XRD, TEM and A

... Show More
View Publication Preview PDF
Scopus (5)
Crossref (2)
Scopus Crossref
Publication Date
Mon Jan 29 2018
Journal Name
Iraqi Journal Of Science
Synthesis and Identification of New Oxazepine Derivatives bearing Azo group in their structures
...Show More Authors

In this contribution new oxazepine compounds containing azo group were preppared. In the firststep,4-(dimethylamino)-3-((4-methoxy phenyl) diazenyl) benzaldehyde [Z] was synthesised by using 4-methoxyaniline. The second step was the condensation reaction between aldehyde group of the azo compound [Z] and
different primary aromatic amines [4-hydroxyaniline, 4-chloroaniline and 4-amino- N-(pyrimidin-2-yl) benzenesulfonamide] to yield new azo Schiff bases compounds [A1-A3] respectively. In the final step, oxazepine compounds [B1-B3] and [B4-B6] were prepared from reaction imines compounds [A1-A3] with maleic anhydride and phathalic anhydride in dry benzene respectively. All these derivatives were c

... Show More
View Publication Preview PDF
Publication Date
Thu Jun 25 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Biological Activity Evaluation of New N- Substituted Phthalimide Derivatives
...Show More Authors

A

A new series of bases of Schiff (H2-H4) derived from phthalic anhydrideweresynthesized. These Schiff bases were prepared by the reaction of different amines (tyrosine methyl ester, phenylalanine methyl ester, and isoniazid) with the phthalimide derived aldehyde with the aid of glacial acetic acid or triethylamine ascatalysts. All the synthesized compounds were characterized by (FT-IR and 1HNMR) analyses and were in vitro evaluated for their antimicrobial activity against six various kinds of microorganisms. All the synthesized compounds had been screened for their antimicrobial activity against two Gram-positive bacteria “Staph. Aureus, and Bacillus subtilis

... Show More
View Publication Preview PDF
Scopus (11)
Crossref (4)
Scopus Crossref
Publication Date
Wed Sep 27 2023
Journal Name
Korean Journal Of Materials Research
Preparation and Structure Properties of LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 Perovskites
...Show More Authors

In this study we examine variations in the structure of perovskite compounds of LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 synthesized using the solid state reaction method. The samples’ compositions were assessed using X-ray fluorescence (XRF) analysis. The La: Ba: Ca: Cu ratios for samples LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 were found by XRF analysis to be around 1:2:0:2, 1:2:1:3, and 1:2:2:5, respectively. The samples’ well-known structures were then analyzed using X-ray diffraction. The three samples largely consist of phases 1202, 1213, and 1225, with a trace quantity of an unknown secondary phase, based on the intensities and locations of the diffraction peaks. According to the measured parameters a, b, and c, every sa

... Show More
View Publication Preview PDF
Scopus (1)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Effect of nanocapsules and extract of Metarhizium anisopliae in inhibiting acetylcholine esterase enzyme in Musca domestica larvae.
...Show More Authors

M. domestica is the most important insect that transmit pathogens for diseases in the world. The use of nanotechnology is eco-friendly method in control pests. The study aims to investigate the feasibility of bio-manufacturing nanocapsules of fungal secondary metabolites in order to improve the efficiency of metabolite and assess their inhibitory effect on the acetylcholine esterase enzyme in housefly larvae. An equal mixture of organic solvents, ethyl acetate and dichloromethane, was used to extract the metabolic products of the fungus M. anisopliae, (PEG4000) and chitosan was used in the preparation of nanocapsules. The results of the DLS granular size assay showed that the size of the extract particles and the size of the chitosan and

... Show More
View Publication Preview PDF
Scopus (2)
Scopus Crossref
Publication Date
Wed Feb 27 2019
Journal Name
Iraqi Journal Of Science
UV-VIS Absorption Spectral Studies of N, N′-Bis(salicylidene)ethylenediamine (Salen) in Different Solvents
...Show More Authors

In the present study, the influence of various solvents on UV-VIS absorption spectra of N,N-Bis(salicylidene)ethylenediamine (Salen) has been investigated. Salen ligand has two absorption maxima (around 260 and 320 nm). To explain the obtained spectra, the frequencies and molar absorptivity values were combined with solvent properties using a total solvatochromic equation suggested by the Kamlet and Taft. The multiparametric examination denotes that non-specific dipolar interactions of the solvents (π*) with the solute play a significant role in absorption maxima in pure solvents. The ionization constant (pKa) of salen in methanol has been determined by spectrophotometric measurements. Two graphical methods have been applied

... Show More
View Publication Preview PDF
Publication Date
Fri Apr 01 2011
Journal Name
Desalination
Cathodic protection system of copper–zinc–saline water in presence of bacteria
...Show More Authors

Rate of zinc consumption during the cathodic protection of copper pipeline which carries saline water was measured by weight loss technique in the absence and presence of bacteria. Variables studied were solution flow rate, temperature, time and NaCl concentration. It was found that within the present range of variables; the rate of zinc consumption increases with the increase of all operating conditions. The presence of bacteria increases the zinc consumption. Fourth order multi-term model and one-term model were suggested to represent the consumption data. Nonlinear regression analysis was used to estimate the coefficients of these models, while statistical analysis was used to determine the effect of each coefficient. Both models were re

... Show More
Crossref (30)
Crossref
Publication Date
Sat Mar 07 2020
Journal Name
Systematic Review Pharmacy
Preparation, Diagnosis, Thermodynamic and Biological Studies of New Complexes Derived from Heterocyclic Ligand
...Show More Authors

The ligand Schiff base [(E)-3-(2-hydroxy-5-methylbenzylideneamino)- 1- phenyl-1H-pyrazol-5(4H) –one] with some metals ion as Mn(II); Co(II); Ni(II); Cu(II); Cd(II) and Hg(II) complexes have been preparation and characterized on the basic of mass spectrum for L, elemental analyses, FTIR, electronic spectral, magnetic susceptibility, molar conductivity measurement and functions thermodynamic data study (∆H°, ∆S° and ∆G°). Results of conductivity indicated that all complexes were non electrolytes. Spectroscopy and other analytical studies reveal distorted octahedral geometry for all complexes. The antibacterial activity of the ligand and preparers metal complexes was also studied against gram and negative bacteria.