Kurum Yazarı "Karayel, Arzu" Makale Koleksiyonu İçin Listeleme
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Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations
Gassoumi, B.; Echabaane, M.; Ben Mohamed, F. E.; Nouar, L.; Madi, F.; Karayel, Arzu; Ben Chaabane, R. (Pergamon-Elsevier Science Ltd, 2022)In this work, the structures, quantum chemical descriptors, morphologic characterization of the azomethoxy-calix[4]arene were investigated. The analyses and interpretation of the theoretical and the experimental IR ... -
Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety
Karayel, Arzu (2019)The conformational analyses of Calix[4]arenes reveals four different stable structures (conformations); Cone, Partial Cone, 1,2-Alternate and 1,3-Alternate after employing a density functional theory (DFT) computational ... -
Evaluation of Zerumbone as an EGFR Tyrosine Kinase Inhibitor by Molecular Docking Method
Yonar, Dilek; Baba, Burcu; Karayel, Arzu (University of Ankara, 2023)Objective: EGFR-TK domain is of great importance in the initiation and progression of various cancer types, especially lung cancer. The existing EGFR-TK inhibitors have numerous side effects, which make them improper to ... -
In silico exploration of O-H center dot center dot center dot X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model
Gassoumi, B.; Ben Mohamed, F. E.; Castro, M. E.; Melendez, F. J.; Karayel, Arzu; Nouar, L.; Ben Ouada, H. (Elsevier, 2021)In this work, the best adsorption targeted zones of the metal cations Ag2+, Cu2+ and Hg2+ at the surfaces or inside, outside the cavity of the calix[6] (CX[6]), calix[8]arene (CX[8]), NUBMOM (NUB-.) and LAYKUR (LAY-.) have ... -
Restricted rotation around the methylene bridge of 5-(2-p-(chlorophenyl)benzimidazole-1-yl)methyl-4-(o-substitutedphenyl)-2,4-dihydro-[1,2,4]-triazole-3-thiones as evidenced by NMR, X-RAY and DFT studies and the importance of low energy rotational conformers
Karayel, Arzu; Özbey, Süheyla; Kuş, Canan; Ayhan Kılcıgil, Gülgün (Elsevier B.V., 2019)The aim of this study was to clarify the restricted rotation around the –CH2–N bond of the compounds, 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(o-methylphenyl)-2,4-dihydro-[1,2,4]-triazole-3 thione [1], 4-(o-florophenyl)- ... -
Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis
Gassoumi, B.; Mahmoud, A.M. Ahmed; Nasr, S.; Karayel, Arzu; Özkınalı, Sevil (ELSEVIER SCIENCE SA, 2023)The electron-spin duality and propagation of the active sites of free electrons are of interest for adsorbing the guests and fixing them with strong hydrogen bonds (HB). The coherence of the systems with the guests is one ... -
Synthesis and structural characterization of 3-[1-[4-(2-methylpropyl)phenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
Gündoğdu, Gülsüm; Karayel, Arzu; Pen Aytaç, Sevim; Tozkoparan, Birsen; Kaynak, Filiz Betül (Cambridge Univ Press, 2019)3-[1-[4-(2-Methylpropyephenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo [3,4-b] -1,3,4-thiadiazole (C21H21FN4S) has been synthesized as a member of a series of triazolothiadiazoles having NSAIDs moieties with cytotoxic ... -
SYNTHESIS, CHARACTERIZATION, THERMAL, X-RAY, AND DFT ANALYSES OF 6-TERT-BUTYL 3-ETHYL 2-[(3-METHOXY/5-BROMO)-2-HYDROXY AND (3-NITRO/3-METHOXY)BENZYLIDENEAMINO]- 4,5-DIHYDROTHIENO[2,3-C]PYRIDINE-3,6(7H)-DICARBOXYLATE
Çolak, Naki; Karayel, Arzu; Buldurun, Kenan; Turan, Nevin (Pleiades Publishing Inc, 2021)In this work, 6-tert-butyl 3-ethyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate is synthesized from starting tert-butyl 4-oxopiperidine-1-carboxylate, ethyl cyanomalonate, and sulfur, and then, coupled ... -
Theoretical assessment of calix[4]arene-N-beta-ketoimine (n=1-4) derivatives: Conformational studies, optoelectronic, and sensing of Cu(2+)cation
Gassoumi, B.; Ben Mohamed, F. E.; Khedmi, N.; Karayel, Arzu; Echabaane, M.; Ghalla, H.; Ben Chaabane, R. (Springer, 2021)Herein, we have investigated the key functions of the calix[4]arene, abbreviated as CX [1], and designed its several derivatives by substitution of the functional groups. Molecular geometry provides an intuitive understanding ... -
Voltammetric Analysis of Thiram with Bimetallic Nanosensor and Investigation of Adsorption Mechanism by DFT-D3 Method
Çelik, Murat; Kanbeş Dindar, Çiğdem; Karayel, Arzu; Bozal Palabıyık, Burçin; Uslu, Bengi (ELECTROCHEMICAL SOC INC, 2023)In this study, to detect thiram electrochemically, a simple nanosensor based on a glassy carbon electrode (GCE) modified with green-synthesized Ag and Au nanoparticles was designed. AuNPs@AgNPs/GCE nanosensor gave considerably ...