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Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy)

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Publication Date
Sat Sep 26 2026
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Mechanical Study of Some New 2-benzylidenehydrazinecarbothioamide Derivatives as Corrosion Inhibitors for Carbon/mild Steel in Acidic Medium.
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In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Preparation, Spectroscopy, Biological Activities and Thermodynamic Studies of New Complexes of Some Metal Ions with 2-[5-(2-Hydroxy-Phenyl)- 1,3,4-Thiadiazol-2-Ylimino]-Methyl-Naphthalen-1-Ol]
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This study describes the preparation of new series of tetra-dentate N2O2 dinuclear complexes (Cr3+, Co2+, Cu2+) of the Schiff base derived from condensation of 1-Hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. The structures of the ligands were identified using IR, UV-Vis , mass,  elemental analysis and 1H-NMR techniques. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, theromgravimatric analysis (TGA) and metal analysis by atomic absorption. From stoichiometry of metal to ligand and all measurements show a octahedral geometry proposed for all

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Publication Date
Sat Oct 14 2017
Journal Name
European Chemical Bulletin
SYNTHESIS, SPECTROSCOPIC AND ANTIBACTERIAL STUDY OF ZINC, COPPER AND NICKEL COMPLEXES WITH NEW DERIVATIVE OF L-ASCORBIC ACID
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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Al-nahrain University
Corrosion Inhibition Effects of Some New Synthesized N-Aroyl-N\ -Aryl thiourea Derivatives for Carbon Steel in Sulfuric Acid Media
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This research includes the synthesis of some new N-Aroyl-N \ -Aryl thiourea derivatives namely: N-benzoyl-N \ -(p-aminophenyl) thiourea (STU1), N-benzoyl-N \ -(thiazole) thiourea (STU2), N-acetyl-N ` -(dibenzyl) thiourea (STU3). The series substituted thiourea derivatives were prepared from reaction of acids with thionyl chloride then treating the resulted with potassium thiocyanate to affored the corresponding N-Aroyl isothiocyanates which direct reaction with primary and secondary aryl amines, The purity of the synthesized compounds were checked by measuring the melting point and Thin Layer Chromatography (TLC) and their structure, were identified by spectral methods [FTIR,1H-NMR and 13C-NMR].These compounds were investigated as a

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Publication Date
Sat Sep 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Metal Complexes of Ligand Derived from Amine Compound: Formation, Spectral Characterization, and Biological Evaluation
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A new set of metal complexes by the general formula [M(C)2(H2O)2]Cl2 has been prepared through the interaction of the new Ligand [N1, N4-bis(4-chlorophenyl)succinamide] (C) derived from succinyl chloride with 4-Chloroaniline with the transition metal ions Mn(II), Co(II), Ni(II), Hg(II), Cu(II) and Cd(II). Compounds diagnosed by TGA, 1 H, 13CNMR and Mass spectra (for (C)), Fourier-transform infrared and Electronic spectrum, Magnetic measurement, molar conduct, (%M, %C, %H, %N). These measurements indicate that (C) is associated with the metal ion in a bi-dentate fashion by nitrogen atoms (the amide group) and the octahedral composition of these complexes is suggested. The anti-bacterial action of the compounds towards three types of bacteria

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Publication Date
Wed Sep 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Bioactivity Evaluation for Some Metal Ions Complexes with New Ligand Derived from 2-hydroxy-1- napthaldehyed
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The newly synthesized Schiff base ligand (E)-2-((2-phenylhydrazono)methyl)naphthalen-1-ol (phenyl hydrazine derivative), is allowed to react with each of the next mineral ion: Ni2+, Cu2+, Zn2+andCd2+successfully resulting to obtain new metal complexes with different geometric shape. The formation of Schiff base complexes and also the origin Schiff base is indicated using LC-Mass that manifest the obtained molar mass, FT-IR proved the occurrence of coordination through N of azobenzene and O of OH by observing the shifting in azomethines band and appearing of M-N and N-O bands. Moreover, we can also detect by such apparatus, the presence of aquatic water molecule inside the coordination sphere. UV-Vis spectra of all resultants reveale

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Publication Date
Sun Sep 01 2024
Journal Name
Chemistry Of Heterocyclic Compounds
Synthesis of polyaniline, polypyrrole, and poly(aniline-co-pyrrole) in deep eutectic solvent: a comparative experimental and computational investigation of their structural, spectral, thermal, and morphological characteristics
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In this investigation, deep eutectic solvent based on propionic acid and choline chloride was used to prepare polyaniline, polypyrrole, and poly(aniline-co-pyrrole) samples using chemical oxidation and polymerization. Quantum mechanical calculations were conducted using time-dependent density functional theory to determine the electronic, spectroscopic properties and structure of homopolymers and the copolymer which were compared with the respective experimental data. Furthermore, the synthesized materials were characterized using Fourier transform IR spectroscopy, scanning electron microscopy (SEM), UV-visible spectroscopy, and thermogravimetric analysis. IR and UV-visible spectra confirmed copolymerization, and SEM revealed that the copol

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis of some heterocyclic derivatives of 1,8-Naphthyridine with a new substitution on the Naphthyridine ring
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Abstract The Synthesis in good yields of some new 1,8-Naphthyridine derivatives (1-9) and characterized on the basis of IR and 1H NMR spectra data. The compounds (1) and (6) were utilized as a starting material for the preparing of these compounds.

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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
Sat Jan 31 2015
Journal Name
Journal Of Al-qadisiyah For Pure Science
synthesis ,spectral studies and antimicrobial evalution of 6,6-(1,2-benzenediazo)bis(3-amino benzoic acid) complexes with some metal ions
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