Browsing by Author "Çelik, Sibel"
Now showing items 1-10 of 10
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A combined experimental and theoretical study on vibrational spectra of 3-pyridyl methyl ketone
Çelik, Sibel; Alp, Meryem; Yurdakul, Senay (Taylor and Francis Inc., 2020)Using some spectral methods and density functional theory calculations, a complete structural, vibrational, thermodynamic, electronic, nonlinear optical properties of 3-pyridyl methyl ketone have been evaluated. The Fourier ... -
Copper(I) iodide complex with 4-pyridinecarboxaldehyde ligand: Synthesis, spectroscopic characterisation, AIM and NCI analysis combined with molecular docking and antibacterial activity studies
Çelik, Sibel; Yurdakul, Şenay; Erdem, Belgin (Elsevier, 2023)In this article, we synthesized a [CuI(4-pyridinecarboxaldehyde)4] complex characterized by CHN analy-ses, FT-IR, UV-Vis, and DFT. The spectroscopic characteristics and biological activities of the synthesized complex were ... -
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
Çelik, Sibel (Elsevier, 2023)In this work, quantum chemical descriptors and a vibrational analysis of 4-Phenylpyrimidine (4-PPy) were also investigated. Through conformational analysis, the most stable conformer can be determined. The geometry of the ... -
Experimental and DFT studies of 2-methyl-quinoxaline and its silver (I) complex: Non-covalent interaction analysis, antimicrobial activity and molecular docking study
Küçük, Ceyhun; Yurdakul, Senay; Çelik, Sibel; Erdem, Belgin (Elsevier B.V., 2022)The current study describes the characterization and vibrational spectra (elemental analysis, FT-IR, 1H NMR and UV–Visible absorption) of 2-Methyl-quinoxaline (2-MQ) and synthesized [Ag(2-Methyl-quinoxaline)(NO3)]. The ... -
New silver(I) complex as antibiotic candidate: Synthesis, spectral characterization, DFT, QTAIM and antibacterial investigations and docking properties
Çelik, Sibel; Yurdakul, Şenay; Erdem, Belgin (Elsevier B.V., 2022)In the present work, a newly synthesized silver(I) complex was characterized using elemental analysis, UV–Vis spectroscopy, and infrared spectroscopy. DFT calculations at the B3LYP/LANL2DZ level were used to investigate ... -
Synthesis, characterization, thermal, DFT study, antioxidant and antimicrobial in vitro investigations of indazole and its Ag(I) complex
Küçük, Ceyhun; Çelik, Sibel; Yurdakul, Senay; Cotelı, Ebru; Erdem, Belgin (Elsevier Ltd, 2023)In this study, experimental and computational analyses were performed on free indazole and its silver metal complex. By using spectral methods, thermal studies, and analytical analysis, a new synthesized Ag(I) complex has ... -
Synthesis, crystal structure and spectroscopic studies of a new silver complex derived from [1-(3-pyridinyl) ethanone]
Çelik, Sibel; Atılgan, Abdullah; Alp, Meryem; Yurdakul, Senay; Demircioğlu, Zeynep; Özdemir, Namık; Büyükgüngor, Orhan (Elsevier, 2023)In this work, a new silver (I) complex, [Ag(3-pye)2(H2O)](NO3) where 3-pye=1-(3-pyridinyl) ethanone, has been synthesized and characterized by elemental analyses, FT-IR, fluorescence spectroscopy, and single X-ray ... -
Synthesis, spectroscopic characterization (FT-IR, PL), DFT calculations and antibacterial activity of silver(I) nitrate complex with nicotinaldehyde
Çelik, Sibel; Yurdakul, Senay; Erdem, Belgin (Elsevier B.V., 2021)The [Ag(3-Py-CHO)2NO3] complex, where (3-Py-CHO); Nicotinaldehyde (3-pyridinecarboxaldehyde), was synthesized and characterized by means of elemental analysis, various spectroscopic techniques (FT-IR, 1H NMR, PL) and DFT ... -
Synthesis, theoretical and experimental spectroscopic properties, molecular docking, ADMET, and RDG analysis of copper(II) complex of dichloro(1,10‑phenanthroline)(1,2,4‑triazole‑3‑carboxcylic acid
Çelik, Sibel; Badoğlu, Serdar; Yurdakul, Şenay (Springer Science and Business Media Deutschland GmbH, 2022)A new dichloro(1,10-phenanthroline)(1,2,4-triazole-3-carboxylic-acid)copper(II) was synthesized, and the most stable optimized structure was determined using the B3LYP/LANL2DZ basis set, followed by FTIR and NMR characterization. ... -
Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects
Çelik, Sibel; Tanış, Emine (Elsevier B.V., 2022)In the current study, the toxic material Poly-hexamethylene biguanide hydrochloride (PHMB) has been characterized by UV–Visible and infrared spectroscopy in different solvent environments. The nature of the molecular ...