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Öğe Anti-corrosion behavior of 2-((3-(2-morpholino ethylamino)-N3-((pyridine-2-yl)methyl)propylimino)methyl)pyridine and its reduced form on Carbon Steel in Hydrochloric Acid solution: Experimental and theoretical studies(Elsevier Science Sa, 2022) Rezaeivala, Majid; Karimi, Saeid; Tuzun, Burak; Sayin, KorayA comparative investigation of the corrosion inhibition of two ligands, 2-((3-(2-morpholinoethylamino)-N3((pyridine-2-yl)methyl) propylimino) methyl)pyridine (SB) and N1-(2-morpholinoethyl)-N1,N3-bis(pyridine-2ylmethyl)propane-1,3-diamine (RSB) for carbon steel in 1.0 M HCl has been carried out. The inhibitor effects on the corrosion behavior of the samples were determined at three different concentrations, 0.1, 1.0 and 2.0 mM. Electrochemical analyses, including corrosion potential and electrochemical impedance spectroscopy (EIS), were utilized to study the corrosion behavior of carbon steel in inhibitor-free and inhibitor-containing electrolytes. The corrosion potential results showed a gradual increment from-450 to-421 mV vs. Ag/AgCl, in the range of 0.2 -2.0 mM SB concentration. In addition, the corrosion potential of carbon steel in RSB containing solutions is in the range of-439 to-434 mV vs. Ag/AgCl, which results confirm that a higher concentration of SB promotes the inhibition efficiency of samples in 1.0 M HCl solution. The results showed that SB had better inhibition efficiency (around 82.1% at the concentration of 2.0 mM) than RSB. The SB inhibitor exhibited a Langmuir adsorption isotherm, while the adsorption of the RSB did not follow the Langmuir model. EIS studies demonstrated that the addition inhibitors decrease the capacitance of the double layer and increase the resistance of charge transfer. Anticorrosive properties of SB and RSB molecules are examined in detail by using Hartree-Fock (HF) method, Becke, 3-parameter, Lee-Yang-Parr (B3LyP) method, and M062X (highly parameterized, exchange correlation function) methods.Öğe Corrosion inhibition of Carbon Steel using a new morpholine-based ligand during acid pickling: Experimental and theoretical studies(Elsevier B.V., 2023) Rezaeivala, Majid; Bozorg, Mansoor; Rafiee, Negar; Sayin, Koray; Tuzun, BurakHere, a novel, relatively inexpensive Schiff base ligand (HL) has been studied as a corrosion inhibitor for the protection of steel in acidic solution. Different concentrations (0–25 ppm) of HL were added to the test solution and corrosion rate of steel and inhibition efficiency were determined. The obtained results indicated that HL is an efficient steel inhibitor in HCl solution and exhibits the maximum inhibition efficiency of 87.3 % at low concentration of 25 ppm. The EIS measurements revealed that polarization resistance increased from 319 Ωcm2 to 2893 Ωcm2, when the HL concentrations increased from 0 ppm to 25 ppm in HCl solution. Electrochemical experiments revealed that HL acted as a mixed type inhibitor, slowing both cathodic and anodic processes through adsorption which obeyed the Langmuir isotherm. The increase in inhibition efficiency up to 94.6 % with increase in immersion time up to 24 h was observed. Corrosion morphologies were observed by SEM to verify qualitatively the results obtained by electrochemical measurements. Quantum chemical calculations showed the preferred sites through which the molecules can interact with steel surface. © 2022 Elsevier B.V.Öğe Determination of structural, spectral, computational and OLED properties of Ex2.2Box2+ Cyclophane and its derivatives: Experimental and computational study(Elsevier, 2022) Sayin, Koray; Rezaeivala, Majid; Erkan, Sultan; Guney, ElifEx(2.2)Box(2+) Cyclophane was synthesized, and spectral characterization of this compound was completed by using H-1, (CNMR)-C-13, and ESI-MS spectroscopy. Furthermore, this compound and its seven derivatives were investigated by computational analyses. Initially, these compounds were optimized at B3LYP/631G(d) level in the gas phase and water. Then, IR and NMR spectrum were analyzed. Especially, experimental and computational results are compared with each other in Ex(2.2)Box(2+) Cyclophane. Computational spectral results were presented due to the good harmony between experimental and computational results. These compounds' chemical reactivity and electron mobility were investigated using a contour plot of frontier molecular orbital and molecular electrostatic potential map. Finally, the OLED properties of them were examined, and it was found that compounds (5)-(7) may be suitable candidates for OLED applications. (c) 2021 Published by Elsevier B.V.Öğe Dinuclear Cu(II) complexes of compartmental Schiff base ligands formed from unsymmetrical tripodal amines of varying arm lengths: Crystal structure of [Cu2L1](ClO4)(2) and theoretical studies(ELSEVIER SCIENCE BV, 2016) Keypour, Hassan; Shayesteh, Maryam; Rezaeivala, Majid; Sayin, KorayThree new dinuclear copper complexes were synthesized via condensation reaction of three new unsymmetrical N-capped tripodal amines and. 2,6-diformy1-4-methylphenol, in the presence of copper(II) perchlorate. The solid-state structure of the dinuclear complex, [Cu2L1](ClO4)(2,) has been determined by X-ray crystallography, showing that the Cu-II centers have distorted square-pyramidal geometry with N3O2 coordination. The copper (II) ions are bridged by phenolic and hydroxyalkyl groups when in both cases, deprotonation of the hydrogen atoms of the OH groups occurs. The distance between the copper atoms is 3.062 angstrom. This compound consists of the dication [Cu2L1](2+) and two ClO4- anions in which one of ClO4- groups has a week interaction with one of the Cu atoms. All complexes were characterized by a variety of physico-chemical techniques such as elemental analyses, IR, mass spectra, conductivity measurements and electronic spectral studies. Computational investigation of mentioned binuclear Cu(II) complexes was done by using M062X method with LANL2DZ basis set in vacuo. (C) 2016 Elsevier B.V. All rights reserved.Öğe Evaluation of structural, spectral characterization and in vitro cytotoxic activity studies of some polycyclic aromatic compounds(Elsevier, 2020) Rezaeivala, Majid; Sayin, Koray; Sahin-Bolukbasi, Serap; Tandogan, Derya; Kose, Muhammet; Kose, AysegulThe present study aims to introduce three known and three new stable polycyclic aromatic compounds synthesized. With MALDI-Mass, H-1 and C-13 NMR spectroscopy, all new compounds were characterized. In the DMF solution were carried out the electrochemical and photophysical properties of the polyaromatic compounds. The compounds are highly fluorescent showing green-red emission when excited at one single wavelength. For the compound 3, it was shown that the highest Stokes Shift (191 nm) appeared which may be due to the excited state energy transfer. The compounds also indicated the blue-orange region of the electromagnetic spectrum strong emission bands. Additionally, compounds 1, 3, 4, and 5 were investigated for their in vitro cytotoxic activities against PC-3 prostate cancer cells, L-929 non-cancerous cells, and MDA-MB-231 breast cancer for 24 h, 48 h and 72 h. The results obtained from the experiment demonstrated that compounds had different cytotoxic activity against cell lines. Compound 3 was indicated to be inactive against L-929 cells and MDA-MB-231 cancer cells, whereas compounds 1, 4 and 5 indicated a dose and time-dependent cytotoxic activity against PC-3, MDA-MB-231, and L-929 cell lines. It was found that the most sensitive cells to compound 5 were MDA-MB-231 human breast cancer cells. Additionally, it became clear that compounds 1 and 3 had significant selectivity for human PC-3 prostate cancer cells, and compounds 1, 4 and 5 had considerable selectivity for human MDA-MB-231 breast cancer cells. Also, the quantum chemical examinations of six organic compounds were conducted at the B3LYP/6-31G level in the gas phase and water. According to calculated results, compound 5 was found to be the best candidate for NLO applications. (C) 2020 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.Öğe Some new morpholine-based Schiff-base complexes; Synthesis, characterization, anticancer activities and theoretical studies(Elsevier Science Sa, 2020) Rezaeivala, Majid; Ahmadi, Musa; Captain, Burjor; Bayat, Mehdi; Saeidirad, Mandi; Sahin-Bolukbasi, Serap; Yildiz, BatuhanA new morpholine-based ligand (2) has been prepared from condensation of a branched amine containing morpholine, N1-(3-morpholinopropyl)-N1-((pyridine-2-yl)methyl)ethane-1,2-diamine (1), and salicylaldehyde. Metal complexes were synthesized by reaction of the ligand and metal salts in ethanol and the resulting products were characterized by elemental analyses, ESI-MS, H-1 and C-13 NMR spectra, infrared, and UV-Vis spectroscopy. The structure of two complexes including [ZnL](ClO4) (3) and [NiHL](ClO4)center dot H2O (6a) have been determined by single crystal X-ray structural analysis, showing that the metal atoms are in a distorted trigonal bipyramidal (Zn) and a square planar (Ni) environment, respectively. Compounds were assayed for their anticancer activities against a panel of human tumor cell lines, including breast cancer cells (MCF-7, MDA-MB-231), prostate cancer cells (PC-3) and human normal lung fibroblast cells (WI-38). Compounds 1, 2, 7, 9 and 10 demonstrated lower activity against MCF-7, MDA-MB-231 and PC-3 cell lines (IC50s > 100 mu M) compared to other compounds. It has been shown that complexes 3, 4, 5, 6, and 8 possess different anticancer potentials against MCF-7, MDA-MB-231 and PC-3. More importantly, it was observed that compounds 3, 5 and 6 demonstrate a lower activity against WI-38 normal cell line than they do against cancer cell lines. Our results indicated that compound 8 has the highest anticancer activity on cancer cell lines, and the reason for that can be attributed to the presence of a silver atom in the complex. These results clearly showed that the anticancer activities of these compounds depend on the type of metal in the complex as well as the tested cancer cell line. Furthermore, the geometries of the [ML](n+) (M = Zn2+, Cd2+, Mn2+, Cu2+, Ni2+, Ag+, Fe3+ and Co2+, n = 0, 1, 2) complexes have been optimized at the BP86/def2-SVP level of theory. The nature of M -> L bonds in [ML](n+) complexes have been studied with the help of NBO analysis.Öğe Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) complexes with a new homopiperazine macrocyclic Schiff base ligand(ELSEVIER SCIENCE SA, 2015) Keypour, Hassan; Rezaeivala, Majid; Mirzaei-Monsef, Misagh; Sayin, Koray; Dilek, Nefise; Unver, HuseyinA new macrocyclic Schiff-base ligand, L, was synthesized by condensation reaction of 1,4-bis(2-formylphenyl) homopiperazine and 1,3-diaminopropane in acetonitrile. The Schiff-base ligand was characterized by using elemental analyses, IR, and mass spectroscopic techniques. Four new Ni(II), Cu(II), Co(II) and Zn(II) complexes of ligand, [NiLCl]ClO4, [CuLCl](ClO4), [CoLCl]ClO4 and [ZnLCl]ClO4 were prepared and characterized by elemental analyses and IR spectroscopy. X-ray crystal structure of [ZnLCl]ClO4 showed that the complex contains Zn(II) in a distorted square pyramidal geometry with a N4Cl core. In addition, structural parameters, vibration frequencies, frontier molecular orbitals (FMOs), UV bands and biological activity ranking of mentioned complexes are investigated as theoretically for all complexes. Computational studies of the relevant complexes are performed with the aid of density functional theory (DFT). (C) 2015 Elsevier B.V. All rights reserved.Öğe Synthesis, characterization, and cytotoxic activity studies of new N4O complexes derived from 2-({3-[2-morpholinoethylamino]-N3-([pyridine-2-yl]methyl) propylimino} methyl)phenol(Wiley, 2020) Rezaeivala, Majid; Ahmadi, Musa; Captain, Burjor; Sahin-Bolukbasi, Serap; Dehghani-Firouzabadi, Ahmad Ali; Gable, Robert WilliamA new unsymmetrical five-coordinate Schiff base ligand (HL) with an N4O donor set (2) has been prepared by condensation of N1-(2-morpholinoethyl)-N1-([pyridine-2-yl]methyl)propane-1,3-diamine with 2-hydroxy-benzaldehyde. Metal complexes [ML](n+) (M = Zn2+, Cd2+, Mn2+, Cu2+, Ni2+, Ag+, Fe3+, and Co2+ (3-10) were synthesized by the reaction of the ligand and metal salts in ethanol. The resulting products were characterized by elemental analyses, infrared, H-1 and C-13 nuclear magnetic resonance spectra (in the case of Cd and Zn complexes), UV-Vis, electrospray ionization-mass spectrometric, and conductivity measurements. The structure of the complexes [ZnL](ClO4) (3), [CdL](ClO4) (4), and [CuL](ClO4) (7) has been determined by single-crystal X-ray diffraction analysis. The metal complexes were determined to have a distorted trigonal bipyramidal (Zn and Cd) or a distorted square pyramidal (Cu) geometry. The cytotoxic potential of each compound (1-10) against MCF-7 and MDA-MB-231 (breast cancer cells), PC-3 (prostate cancer cells), and WI-38 human normal lung fibroblast cells was evaluated using the MTT (3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyl tetrazolium bromide) assay. Compounds 1, 2, and 10 did not display any activity toward any cell line tested. None of the compounds except compound 8 was cytotoxic toward PC-3. Compounds 4 and 8 showed the highest cytotoxic activity against the MCF-7 and MDA-MB-231 cell lines. Because compounds 3, 6, and 9 have similar half-maximal inhibitory concentration values against cancer cells and normal cells, these compounds displayed poor selectivity between cancer and normal cells. More importantly, it was observed that compound 5 acts differently toward different types of cell lines. For example, it displays lower cytotoxicity against the WI-38 normal cell line than it does against the MDA-MB-231 cell line.Öğe Unsymmetrical tripodal amines containing one pyridine-armed with N3O2-donor set: Coordination chemistry with zinc(II) and theoretical studies(ELSEVIER SCIENCE SA, 2018) Keypour, Hassan; Shayesteh, Maryam; Rezaeivala, Majid; Dhers, Sebastien; Sayin, KorayThe synthesis of two known unsymmetrical N-capped tripodal amines, 3-((2-aminoethyl)(pyridin-2-ylmethyl)amino)propan-1-ol (3) and 3-((3-aminopropyl)(pyridin-2-ylmethyl)amino)propan-1-ol (4) is reported. They feature a longer 3-hydroxypropyl arm than in previously employed analogues (2-hydroxyethyl and ethylamino arms or 2-hydroxyethyl and propylamino arms in 1 and 2, respectively). Both of these tripodal amines, 3 and 4, are equipped with a 2-methylpyridyl-arm, a 3-hydroxypropyl arm and either an ethylamino-arm (3) or a propylamino-arm (4). The amines, 3 and 4, have been employed in one pot condensation reactions with salicylaldehyde and its derivative in the presence of zinc salts to generate a series of new mononuclear complexes, [ZnLaldi(Cl)] or [ZnLaldi](BF4). The complexes obtained here aren't exhibit arm-length dependence. The reactivity of the ligands with zinc chloride and zinc bis (tetrafluoroborate) depends on the anion present. Ligand L-2 reacts with Zn(BF4)(2) to form the five coordinated complex [(ZnL2)-L-II](BF4), while the reaction of L-1, L-3 and L-4 with ZnCl2 yields the mononuclear five coordinated complexes [(ZnLaldi)-L-II(Cl)] with an uncoordinated alcohol donor group. X-ray crystal structure determinations of [ZnL1(Cl)], [ZnL4(Cl)] and [ZnL2](BF4) confirmed they are mononuclear. The Zn(II) ion in [ZnL4(Cl)] is in a distorted square pyramidal environment whilst Zn(II) is almost exactly between square pyramidal and trigonal bipyramidal distorted geometry in [ZnL1(Cl)] CH3OH and [ZnL2](BF4). Computational investigations of studied complexes are performed at B3LYP/6-31G (d,p) (LANL2DZ) in vacuum. (C) 2017 Published by Elsevier B.V.
