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Degradation of Indigo Dye Using Quantum Mechanical Calculations
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The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11.  The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energy and change in entropy of the overall reaction are equal to -548268.223 kcal/mol, 30831.951 kcal/mol and 48.552 cal/mol.deg, respectively. The activation energy is 46176.405 kcal/mol. The reaction rate is equal to .

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Publication Date
Sat Feb 14 2026
Journal Name
Journal Of Physical Education
The Effect of Special Exercises Using Handball R.T On Motor Response Development and Some Goalkeeping Skills For Handball Players from the National Center for Gifted In Handball Aged (15 – 16) Years Old
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Publication Date
Fri Oct 01 2010
Journal Name
Analytica Chimica Acta
A reversed phase high performance liquid chromatography method for the determination of fumonisins B1 and B2 in food and feed using monolithic column and positive confirmation by liquid chromatography/tandem mass spectrometry
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The development of a reversed phase high performance liquid chromatography fluorescence method for the determination of the mycotoxins fumonisin B1 and fumonisin B2 by using silica-based monolithic column is described. The samples were first extracted using acetonitrile:water (50:50, v/v) and purified by using a C18 solid phase extraction-based clean-up column. Then, pre-column derivatization for the analyte using ortho-phthaldialdehyde in the presence of 2-mercaptoethanol was carried out. The developed method involved optimization of mobile phase composition using methanol and phosphate buffer, injection volume, temperature and flow rate. The liquid chromatographic separation was performed using a reversed phase Chromolith® RP-18e column

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Publication Date
Tue Jun 17 2025
Journal Name
Baghdad Science Journal
Utilizing an Atomic Force Microscopy with Continuous Flow Injection Analysis using NAG-4(sources)x3 with Three Solar Cells (NAG-4SX3-3D) Analyzer for Studying the Surface Morphology of the Precipitate of the Cyproheptadine-HCl and Loratadine
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Publication Date
Fri Sep 30 2011
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Vapor-Liquid-Liquid Equilibrium (VLLE) Data for the Systems Ethyl acetate + Water, Toluene + Water and Toluene + Ethyl acetate + Water at 101.3 kPa. Using Modified Equilibrium Still
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Isobaric Vapor-Liquid-Liquid equilibrium data for the binary systems ethyl acetate + water, toluene + water and the ternary system toluene + ethyl acetate + water were determined by a modified equilibrium still, the still consisted of a boiling and a condensation sections supplied with mixers that helped to correct the composition of the recycled condensed liquid and the boiling temperature readings in the condensation and boiling sections respectively. The VLLE data where predicted and correlated using the Peng-Robinson Equation of State in the vapor phase and one of the activity coefficient models Wilson, NRTL, UNIQUAC and the UNIFAC in the liquid phase and also were correlated using the Peng-Robinson Equation of State in both the vapo

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
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), absolut

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Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
The Jacobson Radical of the Endomorphism Semiring of P.Q.- Principal Injective Semimodules
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 In this work, we introduced the Jacobson radical (shortly Rad (Ș)) of the endomorphism semiring Ș =  ( ), provided that  is principal P.Q.- injective semimodule and some related concepts, we studied some properties and added conditions that we needed. The most prominent result is obtained in section three

-If   is a principal self-generator semimodule, then (ȘȘ) = W(Ș).

Subject Classification: 16y60

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Thu Nov 19 2020
Journal Name
Indonesian Journal Of Chemistry
Determination of Eugenol in Personal-Care Products by Dispersive Liquid-Liquid Microextraction Followed by Spectrophotometry Using <i>p</i>-Amino-<i>N,N</i>-dimethylaniline as a Derivatizing Agent
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Two simple methods for the determination of eugenol were developed. The first depends on the oxidative coupling of eugenol with p-amino-N,N-dimethylaniline (PADA) in the presence of K3[Fe(CN)6]. A linear regression calibration plot for eugenol was constructed at 600 nm, within a concentration range of 0.25-2.50 μg.mL–1 and a correlation coefficient (r) value of 0.9988. The limits of detection (LOD) and quantitation (LOQ) were 0.086 and 0.284 μg.mL–1, respectively. The second method is based on the dispersive liquid-liquid microextraction of the derivatized oxidative coupling product of eugenol with PADA. Under the optimized extraction procedure, the extracted colored product was determined spectrophotometrically at 618 nm. A l

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Publication Date
Sun Apr 01 2012
Journal Name
2012 International Conference On Future Communication Networks
Efficient method to find the multiplicative inverse in GF (2<sup>m</sup>) using FPGA by exponentiation to (2<sup>k</sup>)
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Publication Date
Sun Apr 01 2012
Journal Name
2012 International Conference On Future Communication Networks
Efficient method to find the multiplicative inverse in GF (2<sup>m</sup>) using FPGA by exponentiation to (2<sup>k</sup>)
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Multiplicative inverse in GF (2 m ) is a complex step in some important application such as Elliptic Curve Cryptography (ECC) and other applications. It operates by multiplying and squaring operation depending on the number of bits (m) in the field GF (2 m ). In this paper, a fast method is suggested to find inversion in GF (2 m ) using FPGA by reducing the number of multiplication operations in the Fermat's Theorem and transferring the squaring into a fast method to find exponentiation to (2 k ). In the proposed algorithm, the multiplicative inverse in GF(2 m ) is achieved by number of multiplications depending on log 2 (m) and each exponentiation is operates in a single clock cycle by generating a reduction matrix for high power of two ex

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