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DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surface that separates the metal from harsh acid solution and thereby protects it from destructive disintegration, according to the AFM study. The experimental findings are supported by the theoretical method of density functional theory (DFT) at the B3LYP/6-311 ++G basis set for inhibitor.

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Publication Date
Fri Jan 01 2021
Journal Name
Computers, Materials & Continua
A New Hybrid Feature Selection Method Using T-test and Fitness Function
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Publication Date
Thu Feb 01 2018
Journal Name
Iet Signal Processing
Signal compression and enhancement using a new orthogonal‐polynomial‐based discrete transform
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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
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 energ

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Publication Date
Tue Sep 15 2020
Journal Name
Arab World English Journal
A Cognitive-Semantic Analysis of Preposition on: An Experimental Study at University of Baghdad
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Publication Date
Sun May 23 2010
Journal Name
Ibn Al- Haitham J. Fo R Pure & Appl. Sc I
Synthesis, Spectroscopic and Dyeing Performance Studies of Some New Heterocyclic Azo Dyes and Their Complexes with Selected Metal Ions
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Coupling reaction of m-and p- amino acetop henone and p-amino benzoic acid with (LHistidine) gave the new bidentate azo ligands (L1, L2 and L3). The prepared ligands were identified by FT-IR, UV-Vis, 1HNMR and GC- mass sp ectroscopic technique. Treatment of the prepared ligands with the following metal ions (CoII, NiII, CuII, ZnII, CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M (L)2 Cl2]. The prepared complexes were characterized by using flame atomic absorption, FT-IR, UV-Vis and 1HNMR spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). The nature of the com

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Publication Date
Fri Aug 18 2023
Journal Name
Medicinal Chemistry Research
New tolfenamic acid derivatives with hydrazine-1-carbothioamide and 1,3,4-oxadiazole moieties targeting VEGFR: synthesis, in silico studies, and in vitro anticancer assessment
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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
A New Operational Matrix of Derivative for Orthonormal Bernstein Polynomial's
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Publication Date
Fri Dec 12 2003
Journal Name
Iraqi Journal Of Laser
Carbon Dioxide Laser Treatment of Viral Warts: A New Approach
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Verrucae vulgares are commonly encountered. The present work is designed in an attempt to build a systematic procedure for treating warts by carbon dioxide laser regarding dose parameters, application parameters and laser safety.
Patients and Methods: The study done in the department of dermatology in Al-Najaf Teaching Hospital in Najaf, Iraq. Forty-two patients completed the study and follow up period for 3 months. Recalcitrant and extensive warts were selected to enter the study. Carbon dioxide laser in a continuous mode, in non-contact application, with 1 mm spot size was used. The patients were divided into two groups. The first group of patients consisted of 60 lesions divided to 6 equal groups, in whom we use different outputs a

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Publication Date
Sat Dec 17 2022
Journal Name
Scientometrics
Implementation of a new research indicator to QS ranking system
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Publication Date
Sat Jul 01 2000
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A NEW SPECIES OF LIODONTOMERUS GAH. FROM IRAQ (HYMENOPTERA, TORYMIDAE)
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A study of the Torymid collection of Iraq. resulted in undescribed species of the genus
Liodontonierus Gah. L. longicorpus sp. n. with 2 figures.

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