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    Synthesis, characterization and VOCs adsorption kinetics of diethylstilbestrol-substituted metallophthalocyanines
    (World Sci Publ Co Inc, 2019) Kaki, Esra; Gogsu, Nurcan; Altindal, Ahmet; Salih, Bekir; Bekaroğlu, Özer
    Compound (4,4'-hex-3-ene-3,4-diyl)bis(4,1-phenylene)bis(oxy)diphthalonitrile 3 was synthesized by the reaction of 4-nitrophthalonitrile 1 and diethylstilbestrol 2 in dry DMF in presence of dry K2CO3 . New mononuclear phthalocyanines 4-6 were obtained from compound 3 by addition of the corresponding metal salts [Co(OAc)(2)center dot 4H(2)O, Zn(OAc)(2)center dot 2H(2)O and Cu(OAc)(2)]. The novel compounds were characterized by elemental analysis and FT-IR, UV-vis, H-1-NMR and MALDI-TOF mass spectroscopy techniques. The effects of four main groups of organic vapors on these novel compounds were studied and discussed. The adsorption kinetics of alkanes (n-hexane and n-octane), alcohols (methanol and 2-proponal), chlorinated hydrocarbons (dichlommethane and trichloromethane) and amines (diethylamine and triethylamine) on 4-6 were examined using three adsorption kinetic models: the Elovich equation, the pseudo-first-order equations and Ritchie's equation. Results show that the linear regression analysis with respect to the pseudo-second-order rate equations generates a straight line that best fits the data of adsorption of alcohols and chlorinated hydrocarbons on Pc films. On the other hand, the Elovich equation generates a straight line that best fits the data of adsorption of alkanes and amines.
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    Synthesis, characterization, OFET, and DFT study of the novel ball-type metallophthalocyanines bridged with four diaminopyrimidine-dithiol
    (World Sci Publ Co Inc, 2020) Molla, Fadime; Yazici, Aysegul; Salcuki, Nursel Acar; Altindal, Ahmet; Salih, Bekir; Bekaroğlu, Özer
    Co2Pc2 (2) and Zn2Pc2 (3) were obtained in DMF and LuPc2 (4) was obtained in hexanol by the cyclotetramerization of novel diphthalonitrile (1). Synthesized compounds were characterized by FT-IR, H-1-NMR, elemental analyses, MALDI-TOF MS and UV-vis spectroscopy techniques. Optimized geometries and electronic structures for compounds 2, 3 and 4 were investigated by Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT). In compound 2, a new bond was observed between Co centers forming two Co(III) with the interaction of d orbitals. Computational and experimental UV-vis spectra in DMF were found in agreement for the investigated compounds. Vertical and adiabatic ionization potentials for the studied systems were also calculated. The gate dielectric performances of thin films obtained from these compounds were investigated by fabricating ITO/2-4/Au devices. The observed reverse bias J-V characteristics revealed that the leakage current in ITO/2-4/Au devices is because of the Poole-Frenkel effect. The effect of the gate dielectric on the OFET performance parameters was also investigated by fabricating bottom-gate top-contact OFET using pentacene as the active layer. Maximum field effect mobility was observed with the 2-based OFET device. Calculated HOMO-LUMO gap, hole reorganization energy and ionization energy have also supported the experimental results which indicate that 2 is the most suitable system for OFET devices.
  • Küçük Resim Yok
    Öğe
    Synthesis, characterization, OFET, and DFT study of the novel ball-type metallophthalocyanines bridged with four diaminopyrimidine-dithiol
    (World Scientific Publishing Co. Pte. Ltd., 2022) Molla, Fadime; Yazici, Aysegul; Selcuki, Nursel Acar; Altindal, Ahmet; Salih, Bekir; Bekaroğlu, Özer; Ball-Type Phthalocyanines; Density Functional Theory
    Co2Pc2 (2) and Zn2Pc2 (3) were obtained in DMF and LuPc2 (4) was obtained in hexanol by the cyclotetramerization of novel diphthalonitrile (1). Synthesized compounds were characterized by FT-IR, 1H-NMR, elemental analyses, MALDI-TOF MS and UV-vis spectroscopy techniques. Optimized geometries and electronic structures for compounds 2, 3 and 4 were investigated by Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT). In compound 2, a new bond was observed between Co centers forming two Co(III) with the interaction of d orbitals. Computational and experimental UV-vis spectra in DMF were found in agreement for the investigated compounds. Vertical and adiabatic ionization potentials for the studied systems were also calculated. The gate dielectric performances of thin films obtained from these compounds were investigated by fabricating ITO/2-4/Au devices. The observed reverse bias J-V characteristics revealed that the leakage current in ITO/2-4/Au devices is because of the Poole-Frenkel effect. The effect of the gate dielectric on the OFET performance parameters was also investigated by fabricating bottom-gate top-contact OFET using pentacene as the active layer. Maximum field effect mobility was observed with the 2-based OFET device. Calculated HOMO-LUMO gap, hole reorganization energy and ionization energy have also supported the experimental results which indicate that 2 is the most suitable system for OFET devices