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Öğe Advanced-designed Ru(II) complexes containing phosphinite ligands derived from chiral amino alcohols: Electrochemical behavior, DFT calculations, and biological activity(Elsevier Science Sa, 2025) Meriç, Nermin; Işık, Uğur; Dauletbakov, Anuar; Zolotareva, Darya; Zazybin, Alexey; Sever, Mehmet Serif; Okumus, Veysi; Kayan, Cezmi; Binbay, Nil Ertekin; Binbay, Veysel; Güzel, Remziye; Aydemir, MuratWe report two phosphinite ligands derived from chiral amino alcohols, and their complexes with ruthenium(II). These compounds were characterized by spectroscopic methods. Then, antimicrobial, antioxidant, and DNA binding activities of the chiral Ru(II)-phosphinite complexes were tested. Complex (1R)-2-{benzyl[(1S)-1(naphthalen-1-yl)ethyl]amino}-1-phenylethyl diphenylphos- phinito[dichloro(eta 6-p-cymene)ruthenium(II)], 7 showed both the highest radical scavenging activity (90.93 +/- 0.98 %) and the highest metal chelating activity (65.45 +/- 1.46 %) at 200.0 mg l-1 concentration. In addition, all of complexes had different rates of binding activity to calf thymus DNA (CT-DNA). Moreover, extensive theoretical and experimental investigations were conducted to gain a more profound understanding of the chemical descriptors and the diverse electronic transitions taking place within the ruthenium complexes, as well as their electrochemical characteristics.Öğe Biological assays and theoretical density functional theory calculations of Rh(I), Ir(III), and Ru(II) complexes of chiral phosphinite ligand(Wiley, 2020) Rafikova, Khadichakhan; Binbay, Nil Ertekin; Meriç, Nermin; Kerimkulova, Aygül; Zazybin, Alexey; Binbay, Veysel; Okumuş, Veysi; Kayan, Cezmi; Işık, Uğur; Aydemir, Murat; 0000-0003-1010-9563; 0000-0002-2488-0378; 0000-0001-8028-2244; 0000-0002-6244-9327Four metal complexes, IL-OPPh2-Ru-p-cymene (3), IL-OPPh2-Ru-benzene (4), IL-OPPh2-Ir-Cp* (5), IL-OPPh2-Rh-COD (6), have been evaluated for in vitro antioxidant activity such as 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and reducing power activity. Maximum scavenging activity (71.43%) was obtained with IL-OPPh2-Ru-p-cymene, whereas IL-OPPh2-Rh-COD showed the highest reducing power ability. The complexes were also studied for their antimicrobial activity against three Gram-positive and three Gram-negative bacteria. In addition, DNA binding of the complexes was evaluated using calf thymus DNA. Both Ru(II) complexes exhibited good DNA-binding activity while the other complexes did not have any activity. Furthermore, ab initio quantum calculations of four complexes were also carried out using density functional theory to better understand their chemical behaviors.Öğe Biological assays, electrochemical behavior, and theoretical DFT calculations of Ru(II) complexes of chiral phosphinite based based on ?-amino alcohols: Transfer hyrogenation of ketones using a HCOOH/Et3N mixture(Elsevier B.V., 2024) Khadichakhan, Rafikova; Meriç, Nermin; Binbay, Nil Ertekin; Okumuş, Veysi; Sever, M. Şerif; Belyankova, Yelizaveta; Aydemir, MuratSynthesis of two phosphinite ligands based on β-amino alcohols, in high yields has been demonstrated. When we treated [Ru(arene)(μ-Cl)Cl]2 {arene:p-cymene,benzene} with chelating phosphinite ligands, we obtained neutral Ru(II)-complexes possessing the general formula [Ru(arene)phosphiniteCl2]. The structure of the ligands and complexes was confirmed using analytical and spectroscopic techniques. The quantum chemical calculations were carried out for the ruthenium complexes at the DFT/CAM-B3LYP level of theory in gas phase. The phosphinite complexes were subjected to cyclic voltammetry studies in order to determine the energies of HOMO and LUMO levels and to estimate their electrochemical and some electronic properties. Organic complex-based memory substrates were immobilized using TiO2-modified ITO electrodes, and the memory functions of phosphinite-based organic complexes were verified by chronoamperometry (CA) and open-circuit potential amperometry (OCPA). In the present study, the antioxidant potentials of ruthenium-based p-cymene and benzene complexes through DPPH radical scavenging, metal chelating, and reducing power activities were also determined. In addition, DNA binding abilities and antimicrobial activities of these complexes against pathogenic bacteria were studied. Finally, the ruthenium complex, (2S)-1-{[(2S)-2-[(diphenylphosphanyl)oxy]propyl][(1R)-1-phenylethyl]amino}propan-2-yldiphenyl phosphinitobis[dichloro(η6-benzene)ruthenium(II)] also catalyzed asymmetric transfer hydrogenation of acetophenone with high conversion (up to 99%) and good enantioselectivity (ee up to 89 %), in the existence of formic acid and triethylamine in dichloromethane medium under air atmosphere.Öğe Bloch denklemlerinin fortran'da nümerik yöntemlerle çözümü(Dicle Üniversitesi, Fen Bilimleri Enstitüsü, 2001) Binbay, Nil Ertekin; Budak, HaticeBu çalışmada NMR' in temel denklemlerinden olan " Bloch Denklemleri " nin nümerik yöntemlerle çözümü yapılmıştır. Bunun için önce probleme uygun nümerik algoritmalar ve yöntemler incelenmiş ve tanıtılmıştır. Bloch denklenılerinin çözümü problemi, adi diferansiyel denklemler için bir başlangıç değer problemidir. Bu probleme ilişkin tek adımlı ve çok adımlı nümerik yöntemler ile tahmin - düzeltme algoritmaları incelenmiştir. Problemi çözmek için 4. mertebeden Runge - Kutta metodu (klasik Runge - Kutta metodu) kullanılmıştır. Aynı zamanda çözümü veren algoritma kullanılarak FORTRAN programlama dilinde Bloch denklemlerinin çözümünü yapan bir bilgisayar programı yapılmıştır. Ayrıca Bloch denMermerinin analitik çözümleri yapılmış ve sonuçlar tartışılmıştır.Öğe Comparative dft study of a ruthenium complex(Turkish Chemical Society, 2020) Binbay, Nil ErtekinA comparative density functional theory (DFT) study of the Ruthenium complex (pentamethylcyclopentadienyl)(diisopropylmethylphosphine)(chloro)(trichlorosilyl)ruthenium hydride is reported. The molecule contains a ruthenium (Ru) atom, which, like other transition metals, is computationally difficult to handle due to the near degeneracy of their electronic states. Calculations were carried out in the gas phase using GAMESS software (the General Atomic and Molecular Electronic Structure System), which is an ab-initio quantum chemistry package. Five different basis sets were used, namely: Sapporo non-relativistic SPK DZP, SBKJ, 3-21G, STO3G, and STO6G. The molecule was optimized in quintuplicate with each of the basis sets. The computational results were compared with real X-ray data to assess how well the basis sets worked for a molecule containing a transition metal such as ruthenium. As the most computationally expensive basis set, the Sapporo non-relativistic SPK DZP was expected to give the most accurate results. However, unexpectedly, 3-21G, a computationally cheaper basis set, exhibited the best performance.Öğe Comparison of LANL2DZ and SBKJC Basis Sets, over DFT Calculations of a Typical Half-Sandwich Ruthenium Complex(Maik Nauka/Interperiodica/Springer, 2022) Binbay, Nil ErtekinAs number of computational studies related transition metals have been increasing, the LANL2DZ basis set become one of the most popular basis set for transition metal complexes among others. The reason for that is mostly because it is highly precedented. Here, the performances of LANL2DZ and SBKJC basis sets compared, over DFT calculations of chloro-[1-methyl-4-(propan-2-yl) benzene]-[2-(3-methyl-1H-pyrazol-1-yl)-1,3-benzothiazole]-ruthenium(ii), which is a typical transition metal complex, that shows typical half-sandwich piano stool geometry. The structural parameters of the molecule have been calculated by deploying two basis sets separately, and then the results have compared with corresponding X-ray data. It is showed that, SBKJC basis set have performed better than LANL2DZ basis set.Öğe DFT investigation of transtion metals arene compounds with functionalized ionic liquid(INESEG Yayıncılık, 2022) Meriç, Nermin; Binbay, Nil Ertekin; Kayan, Cezmi; Binbay, Veysel; Aydemir, MuratElectrochemical properties and theoretical DFT computations have been carried out for the cationic parts of complexes of ionic liquid-based phosphinite, (1A-3A). The effects of the chemical structures of cationic parts of three complexes were examined in relation to the variable property of electron-donating ligands for ruthenium and iridium complexes were determined. Their potential energy surfaces in the ground state, electronic densities, and also frontier orbitals HOMO and LUMO have been obtained via DFT calculations. It has been shown that DFT calculations can successfully be used for exploring electrochemical properties of cations, which includes transition metals. It was revealed that complex 1A is the chemically softest molecule, while complex 2A is the most electrophilic one.Öğe Electrical and photoelectrical characterization of organic-inorganic heterostructures based on Ru-N-heterocyclic carbene complexes(Elsevier Gmbh, 2018) Yasar, Sedat; Cekirdek, Suzan; Binbay, Nil Ertekin; Tombak, Ahmet; Ocak, Yusuf Selim; Arslan, Nevin; Baysal, Akin1,3-Bis(2-morpholinethyl)benzimidazoliumtrichlorido(eta(6)-p-cymene)-ruthenate(11), 2, was synthesized and characterized by NMR spectroscopy and micro analysis. The organic -inorganic heterojunctions were fabricated by using n-type Si wafer and a series of Ru-N-heterocyclic carbene complexes, 3-5, bearing sterically hindered aryl groups were documented for the first time. The thin films of the complexes are deposited on n-Si substrates using spin coating. Current-voltage (I-V) measurements of the devices in dark and illuminated environments were analyzed to determine electrical parameters of devices. Furthermore, the photoelectrical properties of the structures were investigated examined using I-V measurements under a solar simulator. Complexes 3 and 5 showed very low series resistance resulting in high rectification ratios which are promising results for the future electronic and photoelectronic applications. (C) 2017 Published by Elsevier GmbH.Öğe New functional chiral P-based ligands and application in ruthenium-catalyzed enantioselective transfer hydrogenation of ketones(Pergamon-Elsevier Science Ltd, 2017) Meric, Nermin; Kayan, Cezmi; Gurbuz, Nevin; Karakaplan, Mehmet; Binbay, Nil Ertekin; Aydemir, MuratMetal-catalyzed asymmetric transfer hydrogenation is a powerful and practical method for the reduction of ketones to produce the corresponding secondary alcohols, which are valuable building blocks in the pharmaceutical, perfume, and agrochemical industries. Hence, a series of novel chiral beta-amino alcohols were synthesized by chiral amines with regioselective ring opening of (S)-propylene oxide or reaction with (S)-(+)-2-hydroxypropyl p-toluenesulfonate by a straightforward method. The chiral ruthenium catalytic systems generated from [Ru(arene)(mu-Cl)Cl](2) complexes and chiral phosphinite ligands based on amino alcohol derivatives were employed in asymmetric transfer hydrogenation of ketones to give the corresponding optically active alcohols; (2S)-1-([(2.9-2-[(diphenylphosphanypoxylpropyl][(1R)-1-phenylethyl]amino}propan-2-yldiphenylphosphinitobis[dichol-oro(eta(6)-benzene)ruthenium(II)] acts an excellent catalyst in the reduction of cl-naphthyl methyl ketone, giving the corresponding alcohol with up to 99% ee. The substituents on the backbone of the ligands were found to have a remarkable effect on both the conversion and enantioselectivity of the catalysts. Furthermore, this transfer hydrogenation is characterized by low reversibility under these conditions. (C) 2017 Elsevier Ltd. All rights reserved.Öğe Transition metals of arene derivatives with functionalized ionic liquid: DFT investigation, biological applications and electrochemical behavior of complexes(Elsevier Science Sa, 2022) Rafikova, Khadichakhan; Meric, Nermin; Guzel, Remziye; Arslan, Nevin; Binbay, Nil Ertekin; Kayan, Cezmi; Okumus, VeysiMononuclear transition metal complexes based on ionic liquid have been prepared and characterized in detail. The biological properties of the three complexes were evaluated using radical scavenging activity, reducing power, antibacterial effect, DNA binding and cleavage activity. Among the complexes, [3-[(2R)-2-({[dichloro(eta(6)-benzene)ruthenium]diphenylphosphanyl}oxy)-2-phenylethyl]-1-methyl-1H-imidazol-3-ium chloride] (4), demonstrated the highest radical scavenging (64.7 %) and reducing power activity (0.467) at 200 mu g/ml concentration. The highest zone of inhibition was obtained from [3-[(2R)-2-({[dichloro(eta(6)-p-cymene)ruthenium]diphenyl phosphanyl}oxy)-2-phenylethyl]-1-methyl-1H-imidazol-3-ium chloride] (3), against Bacillus cereus as 14 mm. Furthermore, all complexes were determined to have DNA binding and cleavage activities. Furthermore, theoretical DFT computations have also been carried out for the cationic complexes, to obtain minimum energy configuration of molecules. The effects of the chemical structures of three cationic complexes were also examined in relation to the variable property of electron-donating ligands for ruthenium-based complexes and iridium complex and their potential energy levels in ground and excited states HOMO and LUMO were determined.Öğe Well designed iridium-phosphinite complexes: Biological assays, electrochemical behavior and density functional theory calculations(Elsevier B.V., 2024) Khadichakhan Rafikova; Meriç, Nermin; Binbay, Nil Ertekin; Okumuş, Veysi; Erdem, Kemal; Belyankova, Yelizaveta; Güzel, RemziyeMononuclear phosphinite Iridium complexes based on ferrocene group have been prepared and characterized by various spectroscopic techniques. The complexes were subjected to cyclic voltammetry studies in order to determine the energies of HOMO and LUMO levels and to estimate their electrochemical and some electronic properties. Organic complex-based memory substrates were immobilized using TiO2-modified ITO electrodes, and the memory functions of phosphinite-based organic complexes were verified by chronoamperometry (CA) and open-circuit potential amperometry (OCPA). Extensive theoretical and experimental investigations were directed to gain a more profound understanding of the chemical descriptors and the diverse electronic transitions taking place within the iridium complexes, as well as their electrochemical characteristics. The quantum chemical calculations were carried out for the iridium complexes at the DFT/CAM-B3LYP level of theory in the gas phase. Furthermore, the antioxidant, antimicrobial, DNA binding, and DNA cleavage activities of the complexes were tested. Complex 2 exhibited the highest radical scavenging activity (67.5 ± 2.24 %) at 200.0 mg/L concentration. It was observed that the complexes formed an inhibition zone in the range of 8–15 mm against Gram + bacteria and in the range of 0–13 mm against Gram – bacteria. The agarose gel electrophoresis method was used to determine the DNA binding and DNA cleavage activities of the complexes. All of the tested complexes had DNA binding activity; however, complexes 1, 2, and 8 showed better binding activity than the others.
