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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
Tue Jul 01 2008
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A NEW SPECIES OF COSMINA ROB.-DESVOIDY, 1830 IRAQ (DIPTERA : CALLIPHORIDAE)
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This study includes a detailed morphological description of Cosmina baghdadensis sp. nov.
from Iraq.
Many characters are used in identification especially chaetotaxy and male genetalia.
Locality, host plant, and data of collection were given.

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Publication Date
Sun Jun 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Antimicrobial and Antioxidant Study of New Complexes Schiff Base Derived from 2, 5-diChloroaniline
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Metal complexes of Mn(II), Co(II), Ni(II), Cu(II), Cd(II), Zn(II), Hg(II), Pd(II), and Pt(II) with Schiff base ligand (LH) derived from 2,5-dichloroaniline and 2-hydroxy-5-metheylbenzalaldehyde were synthesized and characterized using a variety of spectrophotometric techniques The findings of the spectroscopic analysis indicated that (LH) behaved as a binary coordinating agent to the metal ion by the N and O atoms, and the geometry shape of the complexes was octahedral, with the exception of the Pd and Pt complexes, which had a square planar geometry. Using the DPPH radical scavenging method, we investigated the antimicrobial activity of the compound against Staphylococcus aureus and Escherichia coli, as well as the antifungal activity of t

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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Pharmacy Research
Synthesis and antimicrobial evaluation of new-[2-amino-4- (4-chloro-/4-bromophenyl)-1,3-thiazole derivatives
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Publication Date
Tue Jun 01 2021
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL STUDY OF NEW COMPLEXES SCHIFF BASE DERIVED FROM 4-BROMO-2-METHYLANIN
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The mixed ligand complexes of Schiff base ligand (Z)-2-(((4-bromo-2-methylphenyl) imino) methyl)-4-methylphenol (L) with some metals ion (II); Mn(1), Co(2), Ni(3), Cu(4), Zn(5) Cd(6) and Hg(7) and 1,10-Phenanthroline (phen) were Synthesis and characterized by the mass and 1HNMR spectrometry (ligand Schiff base), the FTIR, UV-visible and the flame atomic absorption (A.A) spectrum, the C.H.N analysis and the chlorine content, in addition to measuring the magnetic sensitivity of the complexes. All the complexes had octahedral geometry. The bioactivity activity for compounds against; Rhizopodium, Staphylococcus aureus and Escherichia coli, the compounds showed different efficacy towards these microorganisms

Publication Date
Wed Apr 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis and studying the mesomorphic behavior of some new compounds based on 1H -benzimidazole-2-thiol
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Publication Date
Thu Jun 01 2023
Journal Name
Russian Journal Of Organic Chemistry
New Quinolin-2-one, Indazole, and Benzisoxazole Derivatives Derived from Chalcones: Synthesis, Characterization, and Biological Activity
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Publication Date
Mon Jan 01 2018
Journal Name
Al-qadisiyah Journal Of Pure Science
Synthesis and Spectroscopic Studies of new ligand N-((4-(phenylamino)phenyl)carbamothioyl)acetamide with some Divalent Metal Ion Complexes
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A new ligand N-((4-(phenylamino) phenyl) carbamothioyl) acetamide (PCA) was synthesized by reaction of (4-amino di phenyl amine) with (acetyl isothiocyante) by using acetone as a solvent. The prepared ligand(PCA) has been characterization by elemental analysis (CHNS), infrared(FT-IR),electronic spectral (UV-Vis)&1H,13C- NMR spectra. Some Divalent Metal ion complexes of ligand (PCA) were prepared and spectroscopic studies by infrared(FT-IR), electronic spectral (UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula ofFall prepared complexes were [M (PCA)2 Cl2] (M+2 = Mn, Co, Ni, CU, Zn, Cd &Hg),the proposed geometrical structure for all complexes wereeoctahedral.

Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis, Structural Studies of Some New Transition Metals Complexes of Semicarbazide hydro chloride Schiff Base Derivatives
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A new series of transition metal complexes of Cu(II), Ni(II), Co(II) and Fe(III) have been synthesized from the Schiff base (L1) and (L2) derived from Semicarbazide hydro chloride and 4-chlorobenzaldehyde or 4-bromobenzaldehyde. The structural features have been arrived from their elemental analyses, magnetic susceptibility, molar conductivity, IR, UV-Vis. and 1H NMR spectral studies. The data show that the complexes have composition of [M(L)2](NO3)2 and [Fe(L)2 (NO3)2](NO3) where the M=Co(II),Ni(II) and Cu(II) ;L=L1and L2 type. The magnetic susceptibility and UV-Vis spectral data of the complexes suggest a square planer geometry for Co(II) and Cu(II) but Fe(III) octahedral geometry and Ni(II) tetrahedral geometry around the central metal i

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019
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Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Modern Physics
Direct Optical Energy Gap in Amorphous Silicon Quantum Dots
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