Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were calculated. Based on previous researches, it is understood that the adsorption of dipeptides on the aforementioned moieties has a chemical nature. The protonation of configuration leads to an increase in the amount of energy of adsorption on the surface of metal among the inhibitors. Theoretically speaking, it is more likely for peptides to adsorb on the surface of iron, and this fact reveals that these moieties are highly effective in terms of inhibitive applications. According to the obtained findings, small peptides can be used as favorable “green” corrosion inhibitors.
Heterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and
... Show MoreNew thermally stable aromatic poly(amide-imide)s ( PAI1- PAI4 ) were synthesized from direct polycondensation reaction of Terephthalic acid and Phthalic acid with two new different diamine monomers derivatives of 1,2,4,5-tetracarboxilic benzene dianhydride as a second diacides in a medium consisting of triphenyl phosphite (TPP) in N-methyl-2pyrrolidone (NMP) / pyridine solution containing dissolved calcium chloride CaCl2. The polymerization reaction produced a series of novel poly(amide-imide) in high yield. The new monomers were characterized by FTIR, 1H-NMR spectroscopy. The resulting polymers were typically characterized by means of FT-IR, 1H-NMR spectroscopy, and solubility tests. Thermal properties of the poly(amide-imide)s were als
... Show MoreThe aim of this work is the synthesis of new grafted PVA polymer with a derivative of Erythro-ascorbic acid (pentulosono-ɣ -lactone-2, 3-enedianisoate). All synthesized compounds were characterized by thin layer chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR, 13CNMR and mass spectra. They were also evaluated for antimicrobial properties by dilute method against four pathogenic bacteria (Escherichia coli ,Klebsiella pneumonae, Staphylococcus aureus, Staphylococcus Albus) and two fungal (Aspergillus Niger, Yeast). All polymer metal complexes showed good activities against the various microbial isolates. The polymer metal complexes showed higher activity than the free polymer. The order of increa
... Show MoreWe have synthesized many metal (II) complexes using curcumin L1 as the major ligand and 2-(1H-Benzimidazol-2-yl) aniline L2 as a supporting ligand. The complexes were characterized by spectroscopy methods such as; molar conductivity, elements microanalysis, Fourier-transform spectroscopy (FT-IR), UV-vis, and mass spectroscopy. Both curcumin ligands and L2 were found to be capable of binding to M(II) and metal ions via their two N atoms, according to the data. The formula for the complexes is the same. [M (L1)(L2)H2OCl], where M is Ni(II), Co(II), Cu(II), Cd(II), and Hg(II) (II). Octahedral complexes are proposed for the prepared compounds. The bio-actives suggested that the complexes are effective against bacteria and fungus on a mi
... Show MoreMetal oxide nanoparticles, including iron oxide, are highly considered as one of the most important species of nanomaterials in a varied range of applications due to their optical, magnetic, and electrical properties. Iron oxides are common compounds, extensive in nature, and easily synthesized in the laboratory. In this paper, iron oxide nanoparticles were prepared by co-precipitation of (Fe+2) and (Fe+3) ions, using iron (II and III) sulfate as precursor material and NH4OH solution as solvent at 90°C. After the synthesis of iron oxide particles, it was characterized using X-ray diffraction (XRD), infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). These tests confirmed the obtaining o
... Show MoreThis study focused on determining the markers of Macrophage migration inhibitor (MIF), as well as the N-telopeptides of type I bone collagen (NTX), and some other parameters (alkaline phosphatase (ALP), vitamin D (Vit D), calcium (Ca), phosphorus (P), and magnesium (Mg), and their correlation with other parameters in osteoporosis. One hundred ten subjects were involved in the current study. There were two groups of patients: group I (30) women with severe osteoporosis and group II (30) women with mild osteoporosis. For comparison, 50 apparently healthy individuals were included as a control. Serum levels of MIF, and NTX were significantly higher in groups I and II as compared to the control group, which indicate that these two parameters
... Show MoreAn approximate solution of the liner system of ntegral cquations fot both fredholm(SFIEs)and Volterra(SIES)types has been derived using taylor series expansion.The solusion is essentailly