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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Improved thermal and mechanical properties of CdBa2-x SrxCa2Cu3O8+δ superconducting compounds
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Publication Date
Wed Jul 14 2021
Journal Name
Annals Of R.s.c.b.
Synthesis, Characterization and Biological Activity of heterocyclic compounds derived from Amoxcilline drug.
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A first step in this research was to synthesize Schiff's bases(1-3)using an Amoxcilline intensification reaction with different aromatic aldehydes in absolute ethanol. In benzene and refluxing conditions,Schiff's bases were cyclized with succinic and Phthalic anhydride to give a new sequence of 1,3-oxazepine derivatives(4-6) and (7-9),respectively.The last step,cyclization reactions with sodium azide in THF solvent resulted in the formation of [10 and 11], which are supposed to be biologically significant.FT.IR, 1H-NMR and 13C-NMR (for compound 4,7,9, and 11),as well as melting points reported, were used to characterize these prepared compounds ,Bacillus (G+), Staphylococcus (G+), and E.Coli (G-)were screened against these compounds. . To i

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Publication Date
Sun Feb 20 2005
Journal Name
Baghdad Science Journal
Modification and Study Biological Activity of Chitosan with Compounds Containing Azo Group
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In the present research synthesis and study of biological activity a series of new polymers modified of chitosan with compounds containing azo group. Beginning diazonium salt produced from 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine reacted with concentrated HCl acid and sodium nitrite. The coupling reaction between diazonium salt with substituted aromatic aldehyde to produce Azo derivatives )1-6(. Azo Schiff bases Chitosan )7-12( were synthesized by condensation of Chitosan with Azo derivatives )1-6( in ethanol with some drops of glacial acetic acid. The structural modifications of Chitosan ring (linked to a bioactive azo moiety) were expected to give new derivatives )7-12( with a diverse range of biological functions. These compounds' st

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Publication Date
Mon Aug 01 2016
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Study of The Liquid Crystalline Behavior of Four and Six Heterocyclic Compounds
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The new compounds synthesized by sequence reactions starting from a reaction of 4-hydroxybenzaldehyde with 1,5-dibromo pentane to produce dialdehyde)I( .Then compound )I( reacted with different aromatic amines to give schiff bases )IIIV(,thereafter added acetyl chloride to schiff bases to yield N-acyl derivatives)VVII(.While1,3-diazetine derivatives)VIII-X( were synthesized from the reaction of N-acyl derivatives with sodium azide.The reaction of thiourea with N-acyl compounds led to formation of thiourea derivatives (XI-XIII).Finally, the pyrimidine compounds )XIV-XVI( were synthesized by ring closure reaction of compounds(XIXIII) with diethyl malonate.The synthesized compounds were characterized by measurements of melting points,FTIR,1H-N

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Publication Date
Sun Dec 19 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Compounds Derived from Amoxicillin and Evaluation of its Biological Activity
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Amoxicillin 1 was treated with thiosemicarbazide and Phosphoryl chloride to obtain a new derivatives that contains 1,3,4-thiadiazole moiety 2. Schiff bases compounds were synthesized by the reaction of compound 2 with different aldehydes such as benzaldehyde and some substituted Benzaldehyde; p-hydroy, p-Chloro, p-Nitro, p-Dimethylamino, p-Methyl, p-Methoxy, p-Ethoxy to give compounds 3a-h. The obtained compounds have tested towards gram -ve and gram +ve bacteria. The compound shows good to moderate result towards the bacteria.

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Publication Date
Wed Mar 18 2009
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and Mesomorphic Behavior of Some Novel Compounds Containing 1,3,4-Thiadiazole and 1,2,4-Triazole Rings
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Publication Date
Fri Aug 16 2019
Journal Name
Canadian Journal Of Physics
Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find th

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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

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Publication Date
Thu Sep 05 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Antibacterial Study of New 4-Thiazolidinone and Tetrazole Compounds Derived from Thiosemicarbazone and Hydrazones
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A new 4-thiazolidinone, substitutedbenzylidene-thiazolidinone and tetrazole were synthesized from thiosemicarbazone and hydrazone. The thiosemicarbazone was prepared by the reaction of thiosemicarbazide with aldehyde derivative from L-ascorbic acid in absolute ethanol using glacial acetic acid as a catalyst. 1, 3-thiazolidin-4-ones were synthesized from the condensation of thiosemicarbazones with chloroacetic acid in presence of anhydrous sodium acetate. A 1, 3- thiazolidine-4-one was reaction with several 4-substitutedaldehydes to produce new derivatives with a double bond at the position-5 of the 4-thiazolidinone ring. While the tetrazole compounds were synthesized by 1, 3-cycloaddition reaction of sodium azide and hydrazone compounds in

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Publication Date
Tue Dec 11 2018
Journal Name
Baghdad Science Journal
Water flow velocity and oxide film formation effect on copper pipe corrosion
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An overall mathematical model for copper pipe corrosion in flowing water was derived based on mass transfer fundamentals where we introduced the effects of boundary layer velocity, bulk flow velocity and the surface oxide protective film on the corrosion rate. A set of experiments were conducted in a straight 10mm diameter copper pipe, flow of water include six velocities of maximum value 7.33m/sec at 200C and 350C. The good agreement between the calculated and experimental corrosion rate values were achieved , the agreement reached 92% .

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