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    Öğe
    Swallow tail bay-substituted novel perylene bisimides: Synthesis, characterization, photophysical and electrochemical properties and DFT studies
    (Elsevier Science Sa, 2020) Al-Khateeb, Basma; Dinleyici, Meltem; Abourajab, Arwa; Kok, Cansu; Bodapati, Jagadeesh B.; Uzun, Duygu; Koyuncu, Sermet
    Novel, one bay-substituted perylene bisanhydride (6) and two bay-substituted perylene bisimides (7, 10) have been successfully synthesized with a large and swallow tail type, 2-decyl-1-tetradecanoyl substituents at the bay area (1 and 7 positions). The non-bay-substituted perylene bisimides with the same N-substituents were prepared as model compounds (3, 9) for comparison. Absorption and fluorescence, electrochemical, spectro-electrochemical, morphological properties of the compounds were investigated, and then, density functional theory (DFT) simulations were conducted. The compounds 6, 7 and 10 have shown J-aggregated featureless, very broad absorbance through the UV-vis-NIR region with a strong fluorescence quenching attributed to efficient intramolecular electron transfer from electron donor 2-decyl-1-tetradecanoyl substituent to PDI acceptor and scaffolds allow pi-pi intermolecular interactions, induced molecular aggregation. The absolute positions of LUMO and HOMO values for 3, 9, 6, 7 and 10 in solutions were - 3.91/ - 6.09 eV, - 3.93/ - 6.08 eV, -4.02/ - 5.90 eV, - 4.02/- 5.91 eV and - 4.02/ - 5.97 eV, respectively. The onset reduction potential of compounds 6, 7 and 10 are lower than those of compounds 3 and 9. Similarly, the onset oxidation potential values of the compounds 6, 7 and 10 are smaller than those of the non-bay-substituted perylene dyes 3 and 9. The synthesized compounds (3 with 7; 9 with 10) can be exploited as an off-on fluorescence probes for photonic applications.
  • Küçük Resim
    Öğe
    Synthesis, photophysical, electrochemical and DFT studies of two novel triazine-based perylene dye molecules
    (Elsevier B.V., 2021) Dinleyici, Meltem; Al-Khateeb, Basma; Abourajab, Arwa; Uzun, Duygu; Koyuncu, Sermet; Icil, Huriye
    One new 2,4-diamino-6-phenyl-1,3,5-triazine containing perylene diimide and oligomer were designed, synthesized, and characterized. The absorption, electrochemical, spectroelectrochemical, morphological characteristics have been investigated. Density functional theory (DFT) computational studies confirmed the compounds' structural and electrochemical features. The weight-average molecular mass (Mw) of 3500 g/mol was obtained for the helical oligomer 4 from the gel permeation chromatography (GPC) measurements, indicating the heptamer structure formation. The HOMO and LUMO energy levels of compounds 3 and 4 were −5.83/−3.93 and −6.10/−4.01 eV, respectively. The photovoltaic parameters Voc, Isc, FF and ηcell of diimide 3 based DSSC are 0.316 V, 0.432 mA/cm2, 0.08 and 0.011% respectively. Those parameters for the oligomer dye 4 are 0.318 V, 0.455 mA/cm2, 0.15 and 0.0211%, respectively.