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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
Sat Jun 08 2024
Journal Name
Plant Science Today
Antibacterial and antioxidant activities of Alcea kurdica flower, leaf and root aqueous and organic extracts
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Global concerns are rising due to complications associated with the use of chemical agents and antibiotic resistance. Consequently, research focus has shifted towards the quest for effective agents of biological origin. The aim of the present study was to assess the antioxidant and antimicrobial potentials of aqueous and organic extracts derived from various parts of Alcea kurdica. Different parts of A. kurdica were obtained and prepared into leaf, flower and root powders. The powders were extracted with aqueous and organic solvents. The antimicrobial activity of these extracts was assessed against bacterial pathogens using the agar well-diffusion assay. Additionally, the antioxidant effects of the extracts were evaluated using the

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Publication Date
Mon Mar 01 2010
Journal Name
Journal Of Kerbala University
Synthesis And Biological Activity Of Some New Compounds Containing 1,2,4-Triazole And Their Derivatives
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Condensation of 1,2- dibromo ethane with para hydroxy benzoic acid gave 1,2-Ethane-bis- 4-oxybenzoic [1]. This Compound was converted with the thionyl chloride to give 1,2-Ethane-bis- 4-oxybenzoyl chloride [2]. Reaction of compound [2] with thiosemicarbizades gave 1,2-Ethanebis[4-oxybenzoyl-thiosemicarbazide] [3] and opteined 1,2-Ethane-bis[3-mercapto-5-phenoxy- 1,2,4-triazole] [4] from treatment compound [3] with NaOH (4%) .The new compounds 1,2- Ethane-bis[3-(substituted thioacyl)-4-(substituted acyl)-5 phenoxy-1,2,4-triazole] [5a-d] and 1,2- Ethane-bis[3-(substituted alkylthio)-5 phenoxy-1,2,4-trizole] [5e-f] derived from compound [4] were synthesized and characterized by physical and spectral data. All the compounds [4], [5a-d] and [5e-

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Publication Date
Wed Mar 07 2018
Journal Name
Liquid Crystals
Synthesis and mesomorphism behaviour of chalcones and pyrazoles type compounds as photo-luminescent materials
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Publication Date
Thu Aug 01 2013
Journal Name
Ibn Al- Haitham Journal For Pure And Applied Science
Synthesis and Characterization of Heterocyclic Compounds Derived From 4- Hydroxy and 4-Amino Acetophenone
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Two series of Schiff Bases [VI]n and thiazolidin-4-one derivatives[VII]n were synthesized by many steps starting from cyclization of 4- hydroxyacetophenon with thiourea in iodine to yield 1,3-thiazole compound which was reacted with pentoxy bromide in anhydrous potassium carbonate to converted compound[II] and this reacted with Phenol to yield azo compound[III]. The azo compound reacted with ethyl chloro acetate in basic medium to get a new easter compound[IV] which is converted to their acid hydrazid[V]. The later compound condensation with n-alkoxy benzaldehyde to give new Schiff bases[VI]n . Imine group undergoes addition cyclization with thioglycolic acid to get thiazolidinone compounds[VII]n .Also, two new series of Schiff Bases [XII]n

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Publication Date
Fri Feb 09 2001
Journal Name
Molecular Crystals And Liquid Crysta
Synthesis and characterization of symmetrical liquid crystalline compounds based on oxazole and thaizole rings
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Twelve compounds containing a sulphur- or oxygen-based heterocyclic core, 1,3- oxazole or 1,3-thiazole ring with hydroxy, methoxy and methyl terminal substituent, were synthesized and characterized. The molecular structures of these compounds were performed by elemental analysis and different spectroscopic tequniques. The liquid crystalline behaviors were studied by using hot-stage optical polarizing microscopy and differential scanning calorimetry. All compounds of 1,4- disubstituted benzene core with oxazole ring display liquid crystalline smectic A (SmA) mesophase. The compounds of 1,3- and 1,4-disubstituted benzene core with thiazole ring exhibit exclusively enantiotropic nematic liquid crystal phases.

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Publication Date
Wed Dec 15 2021
Journal Name
Journal Of Baghdad College Of Dentistry
Root and Root Canal Morphology: Study Methods and Classifications
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Background: Morphology of the root canal system is divergent and unpredictable, and rather linked to clinical complications, which directly affect the treatment outcome. This objective necessitates continuous informative update of the effective clinical and laboratory methods for identifying this anatomy, and classification systems suitable for communication and interpretation in different situations. Data: Only electronic published papers were searched within this review. Sources: “PubMed” website was the only source used to search for data by using the following keywords "root", "canal", "morphology", "classification". Study selection: 153 most relevant papers to the topic were selected, especially the original articles and review pa

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Publication Date
Sat Sep 01 2007
Journal Name
Al-khwarizmi Engineering Journal
Study the influence of the reinforced material geometrical shape on the internal stresses in the composite materials
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In this paper the reinforced materials manufactured from steel continues fibers are used in Aluminum matrix to build a composite material. Most of researches concentrated on reinforced materials and its position in the matrix according to its size and distribution, and their effects on the magnitude of different kinds of the stresses, so this paper presents and concentrate on the geometrical shape of reinforced material and its effects on the internal stresses and strains on the composite strength using FEM as a method for analysis after loaded by certain force showing the deference magnitudes of stresses according to the different geometrical shapes of reinforced materials.

 

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Colloid And Interface Science
Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage
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Hypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce

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Publication Date
Tue Jul 12 2016
Journal Name
World Journal Of Experimental Biosciences
Effect of honey and sodium bicarbonate on formation inhibition and removal of Staphylococcus aureus and Klebsiella pneumoniae biofilm in vitro
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Publication Date
Wed May 31 2023
Journal Name
Iraqi Geological Journal
Studying the Effect of Permeability Prediction on Reservoir History Matching by Using Artificial Intelligence and Flow Zone Indicator Methods
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The map of permeability distribution in the reservoirs is considered one of the most essential steps of the geologic model building due to its governing the fluid flow through the reservoir which makes it the most influential parameter on the history matching than other parameters. For that, it is the most petrophysical properties that are tuned during the history matching. Unfortunately, the prediction of the relationship between static petrophysics (porosity) and dynamic petrophysics (permeability) from conventional wells logs has a sophisticated problem to solve by conventional statistical methods for heterogeneous formations. For that, this paper examines the ability and performance of the artificial intelligence method in perme

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