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Öğe 2-Phenylethyne-1-Sulfonamide Derivatives as New Drugs Candidates for Heat Shock Protein 70 and Doublecortin-like Kinase(DergiPark, 2021) Ergul, Mustafa; Sayin, Koray; Ataseven, HilmiUnder physiological conditions HSP70 plays crucial roles in protein homeostasis. This protein is overexpressed in many types of cancer cells and increased levels of HSP70 is closely associated with tumorigenesis and poor clinical outcomes. The present study was designed to evaluate in silico assessment of newly designed 30 different 2-Phenylethyne-1-Sulfonamide derivatives potential heat shock protein 70 inhibitors. The mentioned structures were optimized at B3LYP/6-31+G(d, p) level in water and active sites of them are determined. Then, molecular docking calculations were done between the related structures and 4PO2 and 5JZN. It is found that compound (5), (12) and (20) were found as the better ones than those of compound (1) and (2). Drug likeness studies were performed via pharmacological ADME (absorption, distribution, metabolism, and excretion) properties estimation and the drug properties of (5) and (12) were found as the better than those of compound (1), (2) and (20). © 2021. All Rights Reserved.Öğe A study of new benzo[d]thiazol derivatives as corrosion inhibitors for steel AISI 1035 in Acidic(University Mohammed Premier Oujda, 2019) Jafari, Hojat; Mohsenifar, Farhad; Sayin, KorayBenzo[d]thiazol-2-ol (BAT), benzo[d]thiazol-2-amine (4-BAT) and benzo[d]thiazol-2-thiol (2-BAT) were prepared and evaluated as corrosion inhibitors for AISI 1035 steel in 1 M HCl. It is found that 4-BAT functions as more effective inhibitor than other inhibitors. Computational chemistry studies show that derivatives can adsorb on the steel surface by sharing the lone pair electrons of N atoms with iron atoms or by accepting electrons from iron surfaces. Due to its strong interaction with the steel surface in aqueous system, the pyridine segment should be responsible for the higher inhibition efficiency of 4-BAT. © 2012-2018 IMIST.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 Antiproliferative, antioxidant, computational and electrochemical studies of new azo-containing Schiff base ruthenium(II) complexes(ROYAL SOC CHEMISTRY, 2018) Inan, Ayse; Ikiz, Mesut; Tayhan, Secil Erden; Bilgin, Sema; Genc, Nusret; Sayin, Koray; Ceyhan, Gokhan; Kose, Muhammet; Dag, Ayse; Ispir, EsinA new series of ruthenium(II) complexes 7-11 containing the -N=N-group are synthesized and characterized via elemental analysis, and IR, UV-visible and H-1-C-13 NMR spectroscopy. The solid-state structures of 2, 6 and 9 are determined by single crystal X-ray diffraction studies. The antiproliferative activities of the Schiff base ligands and their ruthenium(II) complexes are investigated in vitro against non-small cell lung cancer cells (H2126), prostate adenocarcinoma cells (PC3) and breast cancer cells (MCF7). The cell proliferation tests are performed as dose-dependent assays at eight concentrations, and 5-fluorouracil is used as the positive control. Compounds 4 and 5 show higher antiproliferative activities against PC3 cells than the other synthesized compounds. Furthermore, the antioxidant capacities of the Schiff base ligands and their ruthenium(II) complexes are investigated in vitro via ferric reduction power, DPPH free radical, and ABTS cation radical scavenging activity tests. The radical scavenging activities of complexes 7-11 are found to be higher than BHT, BHA, and Trolox, which are used as positive controls. The antioxidant activity of the complexes is found to be 30-150 fold higher than the ligands. According to obtained results, the ruthenium complexes in this study may be used as antioxidant agents in the food, drug and cosmetic industries.Öğe Biological and in silico studies of methyl 2-(2-methoxy-2oxoethyl)-4-methylfuran-3-carboxylate as a promising antimicrobial agent(Univ Estadual Maringa, Pro-Reitoria Pesquisa Pos-Graduacao, 2025) Ganbarov, Khudaverdi; Huseynzada, Alakbar; Binate, Gaoussou; Sayin, Koray; Sadikhova, Nurlana; Ismailov, Valeh; Yusubov, NiftaliHerein, we report the biological and in silico investigations of synthesized furan derivative as a promised antimicrobial agent. The biological activity of synthesized targeted compound was investigated against opportunistic gram-positive (Bacillus mesentericus, B. subtilis and Staphylococcus aureus) and gram- negative (Acinetobacter baumannii, Escherichia coli, Klebsiella pneumoniae and Pseudomonas aeruginosa) bacteria, as well as yeast of genus Candida (C. albicans, C. guillermondii and C. tropicalis). The studied substance inhibited the growth of all bacteria and fungi at concentrations of 0.3-0.05%, whereas MIC in relation to the test organisms varied between 62.5 and 15.6 mu g mL showing the lowest value for S. aureus and A. baumannii. The obtained results were also compared with the activity of pristine antibiotics (gentamicin and fluconazole), which revealed the more potent activity of the targeted compound than that of antibiotics. Computational analyses of the studied compound are performed at M06-2X/6-31+G(d,p) level in the water. Molecular docking calculations revealed 2CCG (TMK) and 4FUV (CarO) proteins as target proteins in the case of S. aureus and A. baumannii respectively, whereas p450 cytochrome analyses demonstrated the inhibition of CYP2C9 protein. ADME properties and MM-GBSA analyses showed that the studied compound exhibits better results than pristine antibiotic as in the case of experimental analysis.Öğe Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers(ELSEVIER SCIENCE BV, 2016) Sayin, Koray; Kurtoglu, Nurcan; Kose, Muhammet; Karakas, Duran; Kurtoglu, MukerremA new azo-chromophore group containing a hydrazine-Schiff base compound, 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol, was synthesized and structurally characterized by single crystal X-ray diffraction study. The compound was found to crystallise in orthorhombic crystal system with Pca2(1) space group. In the structure, the molecule exhibits a phenol-imine intramolecular hydrogen bond and the -NH2 group also involves in intermolecular hydrogen bonding with one of the nitrogen atom of the azo group (-N=N-) forming a 1D zigzag chain. Computational studies were performed on the titled compound and its tautomers. As computationally, this compound and its tautomers were optimized by using M062X/6-311G(d,p) level. According to thermodynamic parameters, the most stable tautomer was found to be azo-enol form. This result was then taken into account and spectral studies, which are IR, UV-Vis and NMR spectra, of this compound were performed and examined in detail. All calculations were performed at gas phase (epsilon = 1.000), 2-propanol (epsilon = 19.264), 1,2-ethanediol (epsilon = 40.245), water (epsilon = 78.355), formamide (epsilon = 108.940) and N-methylformamide-mixture (epsilon = 181.560). (C) 2016 Elsevier B.V. All rights reserved.Öğe Computational investigations of trans platinum(II) oxime complexes used as anticancer drug(PERGAMON-ELSEVIER SCIENCE LTD, 2018) Sayin, Koray; Karakas, DuranSome platinum oxime complexes are optimized at HF/CEP-31G level which has been reported as the best level for these type complexes in the gas phase. IR spectrum is calculated and the new scale factor is derived. NMR spectrum is calculated at the same level of theory and examined in detail. Quantum chemical parameters which have been mainly used are investigated and their formulas are given in detail. Additionally, selected quantum chemical parameters of studied complexes are calculated. New theoretical IC50% formulas are derived and biological activity rankings of mentioned complexes are investigated. (C) 2017 Elsevier B.V. All rights reserved.Öğe Computational study of some fluoroquinolones: Structural, spectral and docking investigations(ELSEVIER SCIENCE BV, 2018) Sayin, Koray; Karakas, Duran; Kariper, Sultan Erkan; Sayin, Tuba AlagozQuantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is determined by benchmark analysis. M062X/6-31 + G(d) level is used in calculations. IR, UV-VIS and NMR spectrum are calculated and examined in detail. Some quantum chemical parameters are calculated and the tendency of activity is recommended. Additionally, molecular docking calculations are performed between related compounds and a protein (ID: 2J9N). (C) 2017 Elsevier B.V. All rights reserved.Öğe Corrigendum to “Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives” (2023), 7(3), (30 – 41), (10.33435/tcandtc.1270359)(DergiPark, 2024) Güney, Elif; Sayin, KorayCancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate. © (2024), (DergiPark). All rights reserved.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 Corrosion inhibition studies of N,N '-bis(4-formylphenol)-1,2-Diaminocyclohexane on steel in 1 HCl solution acid(ELSEVIER SCIENCE BV, 2016) Jafari, Hojat; Mohsenifar, Farhad; Sayin, KorayThe inhibition ability of N,N'-bis(4-formylphenol)-1,2-Diaminocyclohexane (4-HCD) on the carbon steel in 1 M hydrochloric acid solution was studied by electrochemical techniques and weight loss measurements. 4-HCD inhibited steel corrosion in I M HCI solution significantly and the inhibition efficiency increased with 4-HCD concentration. The results indicated that after 5 h, this inhibitor has a maximum percentage inhibition efficiency of approximately 71% in the presence of 2 mM inhibitor. The adsorption of the inhibitor was followed Langmuir adsorption isotherm with the standard adsorption free energy of -25.66 kJ mol(-1). Computational investigations of the studied inhibitor are performed by using HF method with 6-31++G(d,p) and 6-311++G(d,p) basis sets. (C) 2016 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.Öğe Could Momordica Charantia Be Effective In The Treatment of COVID19?(Sivas Cumhuriyet University, 2022) Tüzün, Burak; Sayin, Koray; Ataseven, HilmiOne of the deadliest diseases is the SARS-CoV-2 virus, today. The rate of spread of this virus is very high. Momordica Charantia extracts studied for this virus. The inhibitory activities of 96 components in the extract of Momordica Charantia were compared against the SARS-CoV-2 virus. Molecular docking method was initially used for this comparison. ADME/T analysis of the inhibitors with the highest inhibitory activity was performed using the results obtained from these calculations. The molecular docking calculations of the molecule with the highest inhibitory activity were tried to be supported by MM-PBSA calculations. The molecular mechanics Poisson-Boltzmann surface binding free energy values of area (MM-PBSA) calculations study interactions between inhibitor molecules and SARS-CoV-2 virus proteins at 100 ps. Finally, the molecules with the highest inhibitory activity were compared with FDA approved drugs. As a result of the made molecular docking calculations, the docking score parameter is Karaviloside III with -9.36, among the extracts of momordica charantia, which has the most negative value. The Gibbs free energy value of the Karaviloside III against 6X6P protein with the best docking score value was calculated. This value is -477143.61±476.53. As a result of the comparison of inhibitory activities of extracts of Momordica charantia against SARS-CoV-2 virus, it has been observed that the Karaviloside III molecule has higher inhibitory activity than other melodies and FDA drugs.Öğe Crystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato-bridged copper(II) complex: ?-oxalato-bis[(2,2'-bipyridine) hydrate copper(II) nitrate](Springer, 2020) Boutobba, Zina; Direm, Amani; Sayin, Koray; El Bali, Brahim; Lachkar, Mohammed; Benali-Cherif, NourredineThe copper complex [Cu-2(Bipy)(2)(H2O)(2)(C2O4)(NO3)(2)] (Bipy=2,2 '-bipyridine; C2O42-=oxalate) has been synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy. The structure determination revealed that the title compound contains centrosymmetric doubly charged dinuclear oxalato-bridged copper(II) complex cations, nitrate counter ions and water molecules. In this complex, the oxalate ligand is coordinated in a bis-bidentate bridging mode to the copper atoms. Each Cu(II) atom has a distorted tetragonal-bipyramidal environment, being coordinated by two N atoms of a chelating 2,2 '-bipyridine ligand and two O atoms of the doubly deprotonated oxalate anion. Pairs of monodentate nitrate anions and aqua ligands are linked to the metallic cations in an axial position. The H-bonds occurring in the crystal structure result in the formation of 2D supramolecular chains and 3D networks. The Hirshfeld surface analysis of the complex has shown the presence of strong O-H...O and C-H...O hydrogen bonds together with non-classical weak C-H...pi, pi...pi, pi...lp/lp...pi and lp ...lp interactions. Furthermore, the theoretical calculations results are in agreement with the experimental geometric parameters. The NMR spectra and the MEP maps were also calculated.Öğe Crystal Structure, Hirshfeld Surface Analysis, In-Silico and Antimycotic Investigations of Methyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate(Mdpi, 2023) Huseynzada, Alakbar; Mori, Matteo; Meneghetti, Fiorella; Israyilova, Aygun; Guney, Elif; Sayin, Koray; Chiarelli, Laurent R.Herein, we report the preparation of methyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate 2, obtained by the regioselective oxidative dehydrogenation of the dihydropyrimidine derivative 1 in the presence of cerium ammonium nitrate. The structure of compound 2 was investigated by single-crystal X-ray diffraction (SC-XRD), which allowed the determination of its tautomeric form. Moreover, the presence of non-covalent interactions and their impact on the crystal structure were analyzed. To better characterize the intermolecular contacts, the Hirshfeld surface and enrichment ratio analyses were performed. Furthermore, the antimycotic activity of compounds 1 and 2 was investigated against Candida albicans, Aspergillus flavus, and Aspergillus niger, and their efficacy was compared to that of fluconazole. Computational investigations on the putative target of the compounds provided insights to explain the better activity of 2 with respect to its synthetic precursor.Öğe Crystal structure, thermal, luminescent and terahertz time domain spectroscopy of magnesium N-phthaloyl-beta-alaninate: A combined experimental and theoretical study(ELSEVIER SCIENCE BV, 2018) Nadeem, Muhammad; Bhatti, Moazzam H.; Sayin, Koray; Yunus, Uzma; Mehmood, Mazhar; Mehboob, Shoaib; Floerke, UlrichA magnesium complex using N-phthaloyl-beta-alanine (NPA) as ligand was synthesized and its crystal structure was characterized by single-crystal X-ray diffraction analysis. The Fourier transformation infrared spectroscopy (FTIR), thermogravimetry (TG) and differential thermal analysis (DTA), fluorescence spectroscopy and terahertz time-domain spectroscopy (THz-TDS) were performed for magnesium N-phthaloyl-beta-alaninate (MgNPA). The coordination geometry around Mg (II) has found to be distorted octahedral and the coordination mode of NPA in MgNPA is monodentate i.e. eta(1)mu(1). The significant enhancement was observed in the emission intensity of MgNPA complex as compared to the ligand NPA during solid state photoluminescence spectroscopy. The computational investigations of the complex were carried out at B3LYP/6-31 + G (d,p) level in gas phase to support our experimental results. The small energy gap between frontier molecular orbitals (FMOs) manifested that MgNPA is a very reactive, chemically soft and optically active complex. The terahertz time domain spectroscopy of the complex and ligand was performed in order to characterize as well as to find out refractive index and absorption coefficient in 0.2-3.2 THz frequency range. Both the complex and ligand shows the characteristic absorption peaks in this frequency range. The decrease in refractive index is observed by the complexation of NPA with Mg. (C) 2018 Elsevier B.V. All rights reserved.Öğe Design, synthesis, in vitro and computational analyses of anticancer nicotinamide derivatives(Natl Inst Science Communication & Policy Research-Niscpr, 2024) Gomec, Muhammed; Nasif, Vesim; Kafa, Ayse Huemeyra Taskin; Sayin, Koray; Gezegen, Hayreddin; Ataseven, HilmiThe search for ideal treatment continues for many health problems such as cancer and infection. In this context, new synthesis compounds have been promising and the nicotinamide derivative compounds, which is an important heterocyclic derivative, has attracted the attention of many researchers. Nowdays, anticancer, antifungal, antimicrobial, antibacterial and antibiofilm effects of some nicotinamide derivatives have been demonstrated. In this study, nine new nicotinamide derivative compounds have been designed and synthesized. The characterization of these synthesized compounds have been done by in silico methods. The anticancer effects of the compounds have been investigated in four different cancer types and compared with their effects on healthy fibroblast cells. N4 has been found to have a cytotoxic effect on MCF-7 human breast cancer, and the IC50 value has been calculated as 12.1 mu M. In addition, antibacterial, antifungal and antibiofilm activities were investigated by in vitro methods and they have been shown to be effective. As a result, it is observed that N4, one of the newly synthesized nicotinamide derivative compounds, has a serious cytotoxic effect in MCF-7 human breast cancer cells compared to healthy fibroblast cells. Pharmacophore map and ADME analyses of studied compound are performed in detail.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 Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect(ELSEVIER SCIENCE BV, 2017) Sayin, Koray; Karakas, DuranQuantum chemical calculations are performed over some boron complexes with tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is determined by comparison of experimental and calculated results. The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As results, it is found that boron complex with fluorine atoms coordinated to boron atom is the best candidate for anticancer drug. Additionally, NLO properties of mentioned complexes are investigated and complex (2) is found as the best candidate for NLO applications. (C) 2017 Elsevier B.V. All rights reserved.Öğe DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2013) Karakas, Duran; Sayin, KorayCopper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)(3), N(CH2CH2NH2)(3), N[(CH2CH2CH2NH2)(2)(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)(2)], respectively). The optimization results show that the copper(II) center is trigonal bipyramidal for the studied complexes. Charge distributions on the donor and acceptor atoms are evaluated by natural population analysis. The charge distribution indicates that the ligands transfer their negative charges to copper(I1) ions during formation of the complexes. Electronic excitation energies of copper(II) complexes are calculated with time dependent density functional theory in gas phase. It is found that the most intense bands at electronic spectra of complexes stem from d(xz), d(yz)-> d(z)(2) or d(x-y)(22), d(xy)-> d(z)(2) transitions.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.
