Yazar "Coruh, Ufuk" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • [ X ]
    Öğe
    A spectroscopic study on new phthalonitrile derivative and its computational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile
    (Elsevier, 2017) Akcay, Hakki Turker; Coruh, Ufuk; Bayrak, Riza; Mentese, Emre; Vazquez Lopez, Ezequiel M.
    Heterocyclic phthalonitrile derivatives are important precursors in synthesis of new photoactive phthalocyanine compounds. In this study, novel phthalonitrile compound bearing triazole moiety was synthesized and characterized by using spectroscopic techniques such as FT-IR and NMR. The molecular structures of the title compound was analyzed crystallographically and compared with the structural parameters obtained computationally. The orbital energies, electronic absorptions, atomic charge parameters, vibrational frequencies, ground state transitions, H-1 and C-13 NMR chemical shifts and NBO analysis were computed by using DFT (Density Functional Theory) calculation and compared with the experimental results. (C) 2016 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis and characterization of tetradentate benzophenone derivative Schiff base and properties in different lyotropic media
    (Taylor & Francis Ltd, 2024) Suhta, Abdurrahman; Meral, Seher; Agar, Aysen Alaman; Sutay, Berkay; Lopez, Ezequiel Vazquez M.; Coruh, Ufuk
    A new Schiff base ligand of 6,6 & PRIME;-(1Z,1 & PRIME;Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, H-1 NMR, C-13 NMR, and UV-Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases.