Yazar "Ozdemir, Namik" seçeneğine göre listele

Listeleniyor 1 - 5 / 5
  • [ X ]
    Öğe
    Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)
    (Elsevier Gmbh, 2021) Evecen, Meryem; Tanak, Hasan; Agar, Aysen Alaman; Meral, Seher; Ozdemir, Namik
    A novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis techniques. The theoretical calculations were obtained by aid of the HF, DFT/B3LYP and WB97X-D methods with the LANL2DZ basis set. The electronic properties and vibrational frequencies in the ground state were investigated same levels of theory. The UV-vis experimental results are compared to the calculated TD-DFT and TD-HF results. The NLO properties have been predicted using same calculations and compared with urea molecule. Results indicate that compound is a good candidate as NLO material.
  • [ X ]
    Öğe
    Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one
    (Maik Nauka/Interperiodica/Springer, 2021) Tari, Gonca Ozdemir; Kirca, Basak Kosar; Tasdogan, Mahmut; Ozdemir, Namik; Agar, Erbil
    In present work, a new Schiff base compound, (E)-3-(((2-methoxy-5-(trifluoromethyl)phenyl)imino)methyl)benzene-1,2-diol was synthesized and characterized by X-ray diffraction and spectroscopic methods (FT-IR, UV-Vis) and quantum mechanical calculation methods. The obtained structure is monoclinic, space group P2(1)/c, with unit cell parameters a = 15.1881(10) angstrom, b = 14.5816(11) angstrom, c = 6.2023(5) angstrom, beta = 98.008 (6)degrees, and Z = 4. Theoretical calculations were used to investigate the optimized molecular geometry of the title compound. The calculated and experimental results show the title compound tends to the keto-amine form. Besides, the frontier molecular orbital, non-linear optical properties and electronic structure parameters of the title compound were computed in the solvent media using the theoretical methods. The molecular electrostatic potential surface was obtained at the optimized geometry to predict reactive sites for nucleophilic and electrophilic attack for the studied molecule. Statistical thermodynamic functions for the title compound were calculated at 298.15 K temperature and 1 atm pressure by using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set.
  • [ X ]
    Öğe
    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.
  • [ X ]
    Öğe
    Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives
    (Elsevier, 2018) Demircioglu, Zeynep; Ozdemir, Fethi Ahmet; Dayan, Osman; Serbetci, Zafer; Ozdemir, Namik
    Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, H-1 and C-13 NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated. (C) 2018 Published by Elsevier B.V.
  • [ X ]
    Öğe
    X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4′(2,4-dimethoxyphenyl)-2,2′:6′,2-terpyridine
    (Elsevier, 2018) Demircioglu, Zeynep; Yesil, Ahmet Emin; Altun, Mehmet; Bal-Demirci, Tiilay; Ozdemir, Namik
    The compound 4'-(2,4-dimethoxyphenyl)-2,2':6',2-terpyridine (Mtpyr) was synthesized and investigated using X-ray single crystal structure determination, combined with Hirshfeld topology analysis of the molecular packing. In addition, Mtpyr was characterized by experimental and theoretical FT-IR, UV-Vis, H-1 NMR, C-13 NMR and fluorescence emission spectra. The optimized molecular geometry (bond length, bond angle, torsion angle), the complete vibrational frequency and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6 -311++G(d,p) basis set. From the recorded UV Vis spectrum, the electronic properties such as excitation energies, wavelength and oscillator strength are evaluated by TD-DFT in chloroform solution. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. The calculated HOMO-LUMO band gap energies confirmed that charge transfer and chemical stability within the molecule. The hyperconjugative interaction energy E-(2) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. Besides Mulliken and natural population charges (NPA), non-linear optic properties (NLO), Fukui Function analysis, molecular electrostatic potential (MEP) were also computed which helps to identifying the electrophilic/nucleophilic nature. (C) 2018 Published by Elsevier B.V.