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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 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 Effect of initial configuration on DFT calculations for transition metal complexes(Osman SAĞDIÇ, 2019) Binbay, Nil E.; Binbay, Veysel; Aydemir, Murat; Durap, Feyyaz; Meriç, Nermin; Kayan, Cezmi; Arslan, NevinComputational methods, which solves the Schrödinger’s equation for molecules, have become an indispensable tool in last decades.And Density Functional Theory is one of the most used, and most effective computational method.Transition Metal complexes, on the other hand, have been being used extensively in many important applications in many fields, suchas chemical catalysts, atomic thin films, and pharmaceutical industry. Applying computational methods to transition metal complexeshas become inevitable to understand better, to control and to design these compounds.As it is known, it is very difficult to handle transition metals computationally, mostly due to near degeneracy in their electronic states.The computational algorithms usually cannot achieve as successive result as they can do for other typical elements, like carbon ornitrogen for instance. Computational methods are needed to be improved for properly deal with transition metal complexes. To findcomputationally cheaper but still effective methods to deal with these complexes is a major challenge.Unlike the analogue calculations, computational methods solve all equations iteratively, so there are major differences between thesetwo calculation types. The starting point in state space (the assumed initial conformation of molecule) is could have a stronger effectthen the expected, on the flow of the iterative solving algorithm of the computational approach.Here we present a comparative study for a Ruthenium complex. We have optimised the molecule several times. Each of the optimisationsstarted from different initial molecular conformations. Then we have compared the result in different ways, like calculation times andminimum energy that had reached, to see effect of starting configurations on the calculation.It is showed that, starting configuration is an important parameter for computational calculations of transition metal complexes, and itis needed to be carefully chosen to improve success of calculations.Öğe Effect of Polarisation Functions on to Errors of Ab-initio Calculations for Ibuprofen(2019) Binbay, Veysel; Binbay, Nil E.Computational algorithms, which aimed to solve quantum mechanical equations for molecules, usually produces more errors about thebonds which involves Hydrogens, than the others. Actually this fact is more or less expected, due to unique properties of Hydrogenatoms, such as carrying just single electron for making bonds with other atoms.Computational approaches, unlike the analogue solutions, usually neglect many parameters, under some reasonable assumptions ofcourse, to reduce complexity of quantum systems to some computable ranges. Actually all practical quantum computations can beconsidered as managing the “neglecting process”, by keeping the balance between reduced complexity and acceptable correctness.Polarisation is one of those parameters that usually neglected, for quantum molecular computations about molecules.On the other hand, Hydrogen has a serious capability of being strongly polarised, due to possibility of existence of semi or fully nakedprotons, when it constructs a bond structure.Within this point of view, it is needed to analyse the effect of adding polarisation functions, on to calculation errors, especially forhydrogens, by hoping to reduce big calculation errors about them.Here, we added polarisation functions to optimisation calculations of ibuprofen molecule, to see the effect of polarisation functions tothe errors of computed bond lengths. We have compared the results to X-RAY data.Finally it is concluded that, more polarisation function reduces the calculation errors, but it is not worth to increased computationalcosts.Öğe Elektromanyetik olarak indüklenmiş saydamlık(2016) Binbay, Veysel; Binbay, FigenBu çalışmada, son yılların en çok ilgi çeken konularından biri olan elektromanyetik olarak indüklenmiş saydamlık konusu, hem teorik alt yapısı, hem de deney koşullarının detayları ele alınarak her yönü ile incelenmiş; ayrıca konunun geleceğe yönelik uygulama olasılıkları da irdelenmiştir. Konuya ilişkin hesaplamalar klasik ya da yan-klasik değil; tamamıyla kuantum mekaniksel olarak gerçekleştirilmiştir. Bu şekilde maddenin oldukça ilginç bir özel durumu olan elektromanyetik olarak indüklenmiş saydamlık durumuna ilişkin teorik yapı tamamı ile kuantum mekanik hesaplamalar yolu ile irdelenmiştir. Bunun ardından konuya ilişkin deneyin pratik koşullarına oldukça detaylı bir şekilde değinilerek, konuya ilgi duyabilecek herhangi bir araştırmacının bu çerçevedeki tüm sorularına yanıt bulabileceği geniş çaplı bir irdeleme yapılmıştır. Kuantum mekanik girişim ve uyum etkilerini kullanarak gerçekleştirilen bu uygulama ile beraber benzer etkileri kullanan ve yine son yıllarda oldukça popüler birer araştırma konusu olan farklı uygulamalar da derli toplu bir biçimde ele alınmıştır. Bu yolla ışık-madde etkileşiminde yeni yeni incelenebilmeye başlayan ve oldukça radikal, heyecan verici sonuçlar elde edilen geniş bir uygulama ve araştırma alanına bir çeşit pencere açılmıştır.Öğe Geliştirilmiş bir kütle çekim eylemi yaklaşımı ile elde edilecek alternatif bir kütle çekim teorisinin negatif kinetik enerjili dinamik serbestlik dereceleri içerip içermediğini kontrol etmek(2017) Binbay, Veysel; Binbay, Figen1998 yılında Riess ve arkadaşlarının yaptıkları gözlemle ilk defa ortaya konulan evrenimizin genişleme hızındaki beklenmedik artış, yani evrenin genişlemesindeki ivmelenme, günümüz fiziğinin önemli problemlerinden biri haline gelmiştir. Bu gözlemi açıklayabilmek üzere kuramsal fizikçiler tarafından yoğun bir çaba harcanmış ve halen harcanmaktadır. Bu alandaki literatür değerlendirildiğinde iki temel yaklaşım öne çıkmaktadır; 1) Ekstra boyut içeren alternatif kütle çekim modelleri; 2) Genel görelik teorisinde ricci skaleri ile verilen eylem ifadesi yerine daha gelişmiş ve karmaşık eylem ifadeleri kullanan alternatif kütle çekim yaklaşımları. Bu yaklaşımlardan ikincisi, hayalet olarak da adlandırılan negatif kinetik enerjiye sahip dinamik serbestlik derecelerine yol açabilmesi bakımından dikkatle değerlendirilmesi gereken yaklaşımlardır. Bu çalışmada, bu tür bir yaklaşım alternatifi olarak toplam kutlecekim madde S = S + S olmak üzere ( , ) 4 ?? µ??? Skutlecekim d x g f R Rµ?R R ? = ?olacak şekilde önerilen alternatif eylem ifadesini kullanan bir kütle çekim teorisinin, negatif kinetik enerjili durumların varlığına yol açıp açmayacağı irdelenmiş, bu yolla, evrenin ivmeli genişlemesi problemini çözmek için aday olup olamayacağı tartışılmıştır.Öğe Would an alternative gravity theory developed from an improved gravitational action approach includes negative kinetic energy dynamic degrees of freedom?(Elsevier, 2018) Binbay, Veysel; Binbay, Fatma FigenThe observed unexpected accelerating expansion of the universe, by Riess and his collaborators in 1998, has become one of the most important problems of the contemporary physics. A considerable effort has been spent by theoretical physicists to explain this observation for a while. When one looks at these attempts more closely, two of approaches attract attention: (i) Multi-dimensional alternative gravity models, (ii) Approaches which takes the more general and complex action than it is original Einstein-Hilbert form, which had been given as Ricci scalar R. The second type of these approaches must be examined carefully, because they could be generically involved dynamical degrees of freedom which possess negative kinetic energy (shortly called as ‘ghost states’ or simply ‘ghosts’). In this work, an alternative theory has been studied to understand if it contains ghosts or not. This alternative approach belongs to the second type of the approaches which mentioned above, and it is given as: where . And this model has been examined by this way to see if this specific alternative model could be used to explain the present time acceleration of the universe or not.
