Browsing by Author "Karayel, Arzu"
Now showing items 1-14 of 14
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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 ... -
Crystal structure of rac-3-hydroxy-2-(p-tolyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one
Aslantaş, Mehmet; Çelik, Cumali; Çelik, Ömer; Karayel, Arzu (International Union of Crystallography, 2015)In the title compound, C16H17NO2, the cyclohexene ring adopts a boat conformation, and the five-membered rings have envelope conformations with the bridging atom as the flap. Their mean planes are oriented at a dihedral ... -
Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds
Karayel, Arzu; Özbey, Süheyla; Ayhan Kılcıgil, Gülgün; Kuş, Canan (Maik Nauka-Interperiodica Publishing, 2015)The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2,4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2,4-dihydro-[1,2 ... -
Design, synthesis and docking studies of benzimidazole derivatives as potential EGFR inhibitors
Çelik, İsmail; Ayhan Kılcıgil, Gülgün; Güven, Berna; Kara, Zümra; Gürkan Alp, A. Selen; Karayel, Arzu; Onay Beşikçi, Arzu (Elsevier Masson SAS, 2019)In this study, a series of benzimidazoles bearing thiosemicarbazide chain or triazole and thiadiazole rings were designed and synthesized. Crystal and molecular structure of the compound 5c has been characterized by single ... -
The intramolecular hydrogen bond analysis in biologically active 5-fluoro-1h-indole-2,3-dione-3-thiosemicarbazones derivatives by experimental and theoretical methods
Karayel, Arzu; Kayanak, F. Betul; Karali, Nilgun; Ozbey, Suheyla (Int Union Crystallography, 2015)[Abstract Not Available] -
Molecular stabilities, conformational analyses and molecular docking studies of benzimidazole derivatives bearing 1,2,4-triazole as EGFR inhibitors
Karayel, Arzu (Springer/Plenum Publishers, 2021)A detailed study of the tautomeric properties, the conformations, and the mechanism behind the anti-cancer properties of 5-{[2-(4-methoxyphenyl)-1H-benzimidazol-1-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione ... -
Molecular Structure Analyses of some crystals containing aromatic-structured acids by x-ray diffraction method and quantum mechanical calculations
Aslantaş, Mehmet; Karayel, Arzu; Arslan, Akif; Çelik, Ömer (2015)Aromatic-structured acids and their complexes are having with biological importance, in particular molecules which are used in the food industry due to enzymatic activity and antimicrobial properties. In this study, crystal ... -
NMR, X-RAY and DFT studies on antioxidant triazolyl-benzimidazole derivatives
Karayel, Arzu; Ozbey, Suheyla; Ayhan-Kilcigil, Gulgun; Kus, Canan (Int Union Crystallography, 2011)[Abstract Not Available] -
Olası anti-kanser özellik gösteren bazı farmakolojik bileşiklerin yoğunluk fonksiyoneli teorisi yöntemi ile moleküler özelliklerinin incelenmesi
Ölçer, Elvan (Hitit Üniversitesi, 2020)Bu çalışmanın amacı; olası antikanser özellik gösteren N-siklohekzil -5-((2-fenil-1H-benzo[d]imidazol-1-il)metil)-1,3,4-oksadiazol-2-amin (1), 2-(4-klorofenil) (2), 2-(4-metoksifenil) (3), 2-(3,4-dimetoksifenil) (4) ve ... -
Physical properties of heteroatom doped graphene monolayers in relation to supercapacitive performance
Bharti; Karayel, Arzu; Gupta, Meenal; Ahmad, Gulzar; Kumar, Yogesh; Sharma, Shatendra (Natl Inst Science Communication-Niscair, 2020)Electrodes fabricated using graphene are quite promising for electric double layer capacitors. However graphene has the limitations of low 'Quantum Capacitance (QC)' near fermi level due to the presence of Dirac point that ... -
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)- ... -
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
Gundogdu, Gulsum; Karayel, Arzu; Aytac, Sevim Pen; Tozkoparan, Birsen; Kaynak, Filiz Betul (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, conformational equilibrium and intramolecular hydrogen bond analysis of Novel Azocalix[4]arenes including acryloyl moiety using DFT studies
Özkınalı, Sevil; Karayel, Arzu (Elsevier B.V., 2019)Azocalix[4]arenes were synthesized via diazo-coupling reaction with aniline in 1:1, 1:2, 1:3 and 1:4 molar ratio. Novel Azocalix[4]arenes having Acryloyl moiety were prepared esterification reaction with metallic sodium ... -
Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube
Niaz, Shanawer; Abbasian, Hamed; Badar, Manzoor Ahmad; Anwar-ul-Haq, M; Karayel, Arzu (Taylor and Francis Ltd., 2017)We present ab initio study using dispersion-corrected density functional theory calculations to investigate the hydrogen interaction with Ti-coated, one end closed, single-walled carbon nanotube (SWCNT). Our results ...
