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    Experimental and DFT studies of solvent effects on molecular structure and physical properties of Dipyridylamine pyridine based ligand
    (Elsevier, 2017) Bilkan, Mustafa Tugfan; Sahin, Onur; Yurdakul, Senay
    The solvent effects on molecular structure, electronic, vibrational and thermochemical properties of 2,2'-Dipyridylamine were investigated by using experimental and theoretical methods. 2,2'-Dipyridylamine molecule was selected for this study intentionally because it has two pyridyl rings connected by amine bridge. This allows to change the stable equilibrium geometry, even the slightest effects. Dichloromethane was chosen as solvent. The reason for this selection is to examine whether the chlorine atoms make hydrogen bonds with the ligand atoms. For this purpose, firstly 2,2'-Dipyridylamine solution was prepared and characterized by FT-IR and FT-Raman spectroscopy. Secondly, crystal structure of 2,2'Dipyridylamine was obtained to compare with the calculated geometric parameters. The crystal structure was analyzed by Single Crystal X-Ray diffraction methods. Density Functional Theory calculations were conducted with B3LYP functional and 6-31G(d) basis set. The theoretical vibrational properties of optimized geometric structure were computed in vapor and solvation phases. Two different theoretical approaches were discussed, based on the experimental results. It can be seen from the experimental and theoretical studies that the structural, vibrational, thermochemical and electronic properties are dependent on the solvent effects for selected structure. Furthermore, the chlorine atoms of Dichloromethane do not make hydrogen bonds with the ligand atoms. (C) 2016 Elsevier B.V. All rights reserved.
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    Synthesis, crystal structure and spectroscopic studies of a new silver complex derived from [1-(3-pyridinyl) ethanone]
    (Elsevier, 2023) Celik, Sibel; Atilgan, Abdullah; Alp, Meryem; Yurdakul, Senay; Demircioglu, Zeynep; Ozdemir, Namik; Buyukgungor, Orhan
    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 crystallography. The X-ray diffraction analysis revealed that the Ag(I) complex crystallized in the monoclinic system with the C2/c space group. Computational studies were performed using DFT approache on the present complex to get insight into the structural parameters, spectral characteristics and electronic properties. The characterization results were found to be consistent with the proposed structure of the complex, and the DFT approach supported the experimental results. Also, Hirshfeld surface analysis was used to identify the non-covalent interactions within the crystal structure as well as to visualize the conformity of the crystal structure.
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    Öğe
    Synthesis, crystal structure, Hirshfeld surface analysis and molecular docking analysis of new cadmium(II) iodide complex with the pyridine, 4-(1,1-dimethylethyl)
    (Taylor & Francis Ltd, 2022) Celik, Sibel; Demircioglu, Zeynep; Yurdakul, Senay; Buyukgungor, Orhan
    This study was set out to introduce a newly synthesized cadmium complex, [Cd(4-tertbutyl-pyridine)(2)I-2], where t-BP = 4-tert-butyl pyridine. The complex was synthesized and characterized using elemental analysis, X-ray diffraction, FTIR, and photoluminescence combined with DFT calculations. The X-ray analysis of (Cd(t-BP)(2)I-2) revealed that the Cd center is approximately tetrahedrally coordinated with two nitrogen atoms from the 4-tertbutylpyridine groups and the two I ions forming an approximately tetrahedral geometry with tau(4) = 0.89. The presence of various intermolecular interactions and 2 D-fingerprint regions is supported by the Hirshfeld surface analysis. In the theoretical calculations, the density functional theory (DFT) method with the PBEPBE functional, the SDD basis set for Cd and I, and the 6-311 G(d) basis set for C, N, and H at the B3LYP/LANL2DZ level were chosen as the computational method. Systems based on electronic and optical properties were also discussed. The frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (Fukui functions), and NLO properties were examined for the compound at the LANL2DZ level of theory. The Cd(II) complex was studied by using molecular docking analysis to identify the active site and binding energies with anti-cancer receptors.