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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 Mar 24 2018
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and characterization of some novel liquid crystalline compounds of 1,3,4-oxadiazoline and their hydrazone derivatives
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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Science And Nature
EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

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Publication Date
Tue Jul 01 2025
Journal Name
International Journal Of Corrosion And Scale Inhibition
Synthesis of bis chromene derivative as a dual-functional corrosion inhibitor and CDK2 targeting agent
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Publication Date
Wed Jun 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
A Comparison between robust methods in canonical correlation by using empirical influence function
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       Canonical correlation analysis is one of the common methods for analyzing data and know the relationship between two sets of variables under study, as it depends on the process of analyzing the variance matrix or the correlation matrix. Researchers resort to the use of many methods to estimate canonical correlation (CC); some are biased for outliers, and others are resistant to those values; in addition, there are standards that check the efficiency of estimation methods.

In our research, we dealt with robust estimation methods that depend on the correlation matrix in the analysis process to obtain a robust canonical correlation coefficient, which is the method of Biwe

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Publication Date
Wed Dec 12 2018
Journal Name
Iop Conference Series: Materials Science And Engineering
Extraction of Essential Oil from Iraqi Eucalyptus Camadulensis Leaves by Water Distillation Methods
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The extraction of Eucalyptus oil from Iraqi Eucalyptus Camadulensis leaves was studded using water distillation methods. The amount of Eucalyptus oil has been determined in a variety of extraction temperature and agitation speed. The effect of water to Eucalyptus leaves (solvent to solid) ratio and particle size of Eucalyptus leaves has been studied in order to evaluate the amount of Eucalyptus oil. The optimum experimental condition for the Eucalyptus oil extraction was established as follows: 100 C extraction temperature, 200 rpm agitation speed; 0.5 cm leave particle size and 6: 1 ml: g amount of water to eucalyptus leaves Ratio.

Publication Date
Sun Apr 16 2023
Journal Name
Iraqi Journal For Computer Science And Mathematics
Some Methods to Estimate the Parameters of Generalized Exponential Rayleigh Model by Simulation
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This paper shews how to estimate the parameter of generalized exponential Rayleigh (GER) distribution by three estimation methods. The first one is maximum likelihood estimator method the second one is moment employing estimation method (MEM), the third one is rank set sampling estimator method (RSSEM)The simulation technique is used for all these estimation methods to find the parameters for generalized exponential Rayleigh distribution. Finally using the mean squares error criterion to compare between these estimation methods to find which of these methods are best to the others

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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
Detection of Some Active compounds and Vitamins Increasing in Aloe vera Callus culture
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This study was aimed to use plant tissue culture technique to induce callus formation of Aloe vera on MS. Medium supplied with 10 mg/l NAA and 5 mg/l BA that exhibit the best results even with subculturing. As the method of [1] 1g. dru weight of callus induced from A. vera crown and in vivo crown were extracted then injected in HPLC using the standards of Ascorbic acid (vit. C), Salysilic acid and Nicotenic acid (vit. B5) to compare with the plant extracts. Results showed high potential of increasing some secondary products using the crown callus culture of A. vera as compared with in vivo crown, Ascorbic acid was 1.829 ?g/l in in vivo crown and increased to 3.905 ?g/l crown callus culture . Salysilic acid raised from 3.54 ?g/l in in vivo c

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Publication Date
Sun Apr 20 2025
Journal Name
Ihjpas
Synthesis, Characterization, and Study of Liquid Crystals Properties of New Five Heterocyclic Compounds
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Heterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and

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Publication Date
Sat Dec 11 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Extraction and Identification of Phenolic Compounds from the Iraqi Heliotropium europaeum L. plant
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           The plants of genus Heliotropium L. (Boraginaceae) are well-known for containing the toxic metabolites called pyrrolizidine alkaloids (PAs) in addition to the other secondary metabolites. Its spread in the Mediterranean area northwards to central and southern Europe, Asia, South Russia, Caucasia, Afghanistan, Iran, Pakistan, and India, Saudi Arabia, Turkey, and over lower Iraq, Western desert. The present study includes the preparation of various extracts from aerial parts of the Iraqi plant. Fractionation, screening the active constituent, and identification by chromatographic techniques were carried out.Heliotropium  europaeum

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Publication Date
Tue Sep 01 2020
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and liquid crystalline behavior of some twin compounds derived from quinolone derivatives
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