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    DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-1,2,4-Triazole-3-Thione
    (Springer Heidelberg, 2011) Avci, Davut; Atalay, Yusuf; Comert, Huseyin; Dincer, Muharrem
    The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values and several thermodynamic parameters of 4-allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione in the ground state were calculated using density functional methods (BLYP and B3LYP) with the 6-31G(d) basis set. The results of the optimized molecular structure are given and compared with experimentally obtained X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Vibrational mode assignments of the title compound were carried out using a total energy distribution calculation. The calculated H-1 and C-13 chemical shift values are compared with the experimental values. The molecular frontier orbital energies of the title compound were calculated using the BLYP and B3LYP/6-31G( d) levels. The obtained data for the title compound provided its molecular structure, while the IR and NMR analyses provide a basis for the future design of efficient materials containing a 1,2,4-triazole core.
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    Double-decker sensor phthalocyanines functionalized with 1-hydroxyhexane-3-ylthio moieties; synthesis, characterization, electrical properties and H- or J- type aggregation studies
    (Elsevier Science Sa, 2015) Bilgicli, Ahmet T.; Gunsel, Armagan; Kandaz, Mehmet; Altindal, Ahmet; Comert, Huseyin
    In this study, we report the synthesis, characterization, aggregation and electrical properties of softmetal ionophore functional double-decker sensor-phthalocyanines, {([4,5,4',5'4 '',5 '',4 '',5']-octakis-(1hydroxyhexane-3-ylthio) phthalocyaninato lanthanium (HI)}) [M(Pc)21, fM = Lu3 (2), Yb3 (3) and La3+ (4)}. The new compounds have been characterized by elemental analysis, MS-TOF, UV-Vis, FT-IR, 1H NMR, and ESR spectral data. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) as complementary techniques were used for investigate the morphology of the 2, 3 and 4 complex. Functionalized phthalocyanines with 1-hydroxyhexane-3-ylthio moieties have been lead to selective metal ion sensor, such as Ag+ and Pd2+1. The temperature dependence of the dc and ac conduction properties of 2, 3 and 4 thin films have been investigated in the frequency range of 40 Hz-10(5) Hz and temperature range between 297 and 500 K. For complex 2 it was found that thermally activated band conduction is the dominant conduction mechanism at high temperatures whereas in the low temperature region the dependence of the dc conductivity on temperature followed Mott's variable range hopping (VRH) model. The ac conductivity showed strong dependence on both temperature and frequency. The temperature dependence of frequency exponent suggested a dominant hopping conduction process. (C) 2015 Elsevier BY. All rights reserved.
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    Highly soluble tetrasubstituted lanthanide bis-phthalocyanines; synthesis, characterization, electrical properties and aggregation studies
    (World Scientific Publ Co Pte Ltd, 2016) Bilgicli, Ahmet T.; Gunsel, Armagan; Kandaz, Mehmet; Altindal, Ahmet; Comert, Huseyin
    We report the synthesis, characterization and electrical properties of lanthanide metal based bis-phthalocyanines, {M[Pc-(beta-HHT)(4)](2)} (HHT: 1-hydroxyhexane-3-ylthio){M = Lu3+(2), Eu3+(3), and Yb3+(4)}. The interaction of bis-phthalocyanines with Ag+ and Pd2+ metal ions were investigated by UV-vis spectroscopy and atomic force microscopy. Thin films of bis-phthalocyanine molecules were prepared by spin-coating method. The surface morphology of thin films were performed with Atomic Force Microscopy as further investigate. The electrical transport properties of ITO/Pc/Al devices were investigated. At low voltages all the films showed an ohmic conduction, whereas at higher voltage levels the conduction is dominated by space charged limited conduction with exponential distribution of trapping levels. Measurements of current density as a function of inverse temperature at constant applied voltage yielded a hole mobility values, mu(p) = 2.12 x 10(-7), 6.72 x 10(-7) and 1.58 x 10(-6) m(2).sn(-1).V-1 for lanthanium phthalocyanines. From the analysis of frequency, omega, dependence of electrical conductivity, sigma(ac). it was found that the sigma(ac) obeys the power law given by sigma(ac) = A omega(s), in which the frequency exponent s decreases with temperature.