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)
A new Schiff base [1-((2-(1H-indol-3-yl)ethylimino)methyl)naphthalene-2-ol] (HL) has been synthesized by condensing (2-hydroxy-1-naphthaldehyde) with (2-(1H-indol-3-yl)ethylamine). In turn, its transition metal complexes were prepared having the general formula; [Pt(IV)Cl2(L)2], [Re(V)Cl2(L)2]Cl and [Pd(L)2], 2K[M(II)Cl2(L)2] where M(II) = Co, Ni, Cu] are reported. Ligand as well as metal complexes are characterized by spectroscopic techniques such as FT-IR, UV-visible, 13C & 1H NMR, mass, elemental analysis. The results suggested that the ligand behaves like a bidentate ligand for all the synthesized complexes. On the other hand, theoretical studies of the ligand as well its metal complexes were conducted at gas phase using Hyp
... Show MoreThis study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.
... Show MoreElection study included four sites for the waters in area of Youssifiyah south of Baghdad (river water, tank water, liquefactions water, and water filtrate and seethed and purifier by alum and chloride), the samples were collected during the month of June in 2007. Temperature, electrical conductivity and acidity are measured. Also , the concentration of chloride , sulphate , carbonate , nitrate , sodium , calcium , magnesium , hard total and total dissolved substances are determined , as well as heavy metals assess environmental risk (such as Cu, Pb, Zn, Fe). It was also a study of bacterial totals included both total Bacteria (TB) and Total Coliform Bacteria (TC) and Fecal Coliform (FC) and Fecal Streptococci (FS). The stu
... Show MorePolycyclicacetal was prepared by the reaction of PEG with 4-nitrobenzaldehyde. Cobalt was used for producing a polymer metal complex and solution casting was used to produce a polymer blend including nano chitosan. All produced compounds have been characterized by FT-IR, DSC/ TGA, and SEM techniques as well as biological activity. The production of polyacetal is illustrated by the FT-IR analysis. The DSC/TGA results indicate the prepared polymer blends' thermal stability. Staphylococcus aureas, Klebsiella pneumoniae, Bacillus subtilis, and Escherichia coli were the four types of bacteria selected to study and evaluate the antibacterial activity of produced polyacetal, its metal complex, and polymer blend. Results indicates that ther
... Show More4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoic acid was synthesized from multisteps and converted to their corresponding hydrazide. The corresponding hydrazide was cyclized to their corresponding 5-amino-1,3,4-oxadizole. Newly Schiff bases (7a-7e) were synthesized from reaction the 5-amino-1,3,4-oxadizole with several substituted of 4-hydroxybenzylaldehyde. The resulting compounds were characterized based on their IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to test the antioxidant properties of the synthesized compounds. Compound 7d and 7e exhibited significant free-radical scavenging ability in both assays.
This study is included the preparation of two tetradentate amide-thiol proligands of the general structure [H2Ln], [where; (n = (1–2)]. The ligands [H2L1] and [H2L2] have been prepared from the reaction of the cyclic thioester 2-oxo-1, 4-dithiacyclohexane (compound 1) and 3-chloro-2-oxo-1, 4 dithiacyclohexane (compound 2) with 2-aminomethanepyridine in (1:1) ratio respetively. The reaction was carried out in chloroform at room temperature and under N2 atmosphere. Structural formula of these two ligands have been reported.
This research focuses on the synthesis of carbon nanotube (CNT) and Poly(3-hexylthiophene) (P3HT) (pristine polymer) with Ag doped (CNT/ P3HT@Ag) nanocomposite thin films to be utilised in various practical applications. First, four samples of CNT solution and different ratios of the polymer (P3HT) [0.1, 0.3, 0.5, and 0.7 wt.%] are prepared to form thin layer of P3HT@CNT nanocomposites by dip-coating method of Ag. To investigate the absorption and conductivity properties for use in various practical applications, structure, morphology, optical, and photoluminescence properties of CNT/P3HT @Ag nanocomposite are systematically evaluated in this study. In this regard, the UV/Vis/NIR spectrophotometer in the wavelength range of 350 to 7
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