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    Comparison of spectroscopic, electronic, theoretical, optical and surface morphological properties of functional manganese(III) phthalocyanine compounds for various conditions
    (ELSEVIER SCIENCE BV, 2019) Gunsel, Armagan; Bilgich, Ahmet T.; Piskin, Hasan; Tuzun, Burak; Delibas, Nagihan Caylak; Yarasir, M. Nilufer; Gunduz, Bayram
    We synthesized and characterized the non-peripherally and peripherally tetra-substituted manganese (III) phthalocyanines (3) and (4) containing [4-(2-methoxyethyl)phenoxy] group. Synthesized compounds were characterized by standard spectroscopy methods. The crystallographic information and stabilization dynamics of supramolecular structure of intended compound (2) have been revealed by the analysis of single-crystal X-ray diffraction measurements. The optical, sensing, conductance and electrical properties were investigated. The absorption band edge values of the (MnClPc)-Cl-III (3) are lower than that of the (MnClPc)-Cl-III (4). The optical band gaps of the (MnClPc)-Cl-III (3) and (MnClPc)-Cl-III (4) display direct allowed optical band gap and semiconductor behaviour. The refractive indices of the functional manganese(III) phthalocyanine compounds give significant results for preparation of diodes and sensor devices. The surface morphological properties of the (MnClPc)-Cl-III (3) and (4) films were investigated under different conditions. Finally, quantum chemical parameters of the synthesized compounds were calculated using quantum chemical calculations. The calculated Infrared spectroscopy, Nuclear Magnetic Resonance, and UV-Vis spectra of all compounds were investigated and the obtained parameters were compared with experimental values. (C) 2019 Elsevier B.V. All rights reserved.
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    Optoelectronic parameters of peripherally tetra-substituted copper(ii) phthalocyanines and fabrication of a photoconductive diode for various conditions
    (Royal Soc Chemistry, 2020) Gunsel, Armagan; Bilgicli, Ahmet T.; Piskin, Hasan; Tuzun, Burak; Yarasir, M. Nilufer; Gunduz, Bayram
    In this study, the molecular structure of 4-(4-(trifluoromethoxy)phenoxy)phthalonitrile (1) has been elucidated and its supra-molecular dynamics have been revealed by the analysis of single crystal X-ray diffraction measurements. Compound (1) and its copper(ii) phthalocyanine (2) were theoretically calculated with different basis sets. The Gibbs free energy values of copper(ii) phthalocyanine (2) were investigated. The calculated values of IR, NMR and UV-vis spectra for compound (1) and its copper(ii) phthalocyanine (2) were compared with the experimentally obtained values. The surface morphology properties of the compound (2) film for different magnifications were examined with its SEM images. We investigated the optical and optoelectronic parameters of compound (2) for different molarities. Also, we fabricated a diode based on compound (2) and examined its electronic characteristics under darkness, room light and 100 mW cm(-2). Our diode exhibits a photoconductive property.
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    Synthesis of non-peripherally tetra-substituted copper(ii) phthalocyanines: characterization, optical and surface properties, fabrication and photo-electrical properties of a photosensitive diode
    (Royal Soc Chemistry, 2019) Gunsel, Armagan; Bilgicli, Ahmet T.; Piskin, Hasan; Tuzun, Burak; Yarasir, M. Nilufer; Gunduz, Bayram
    This study describes the synthesis and characterization of a non-peripherally tetra-substituted copper(ii) phthalocyanine bearing 4-(trifluoromethoxy)phenol groups. Some spectroscopic techniques such as FT-IR, H-1-NMR, C-13-NMR, MALDI-TOF, SEM and UV-vis were used to characterize the compounds. The novel molecule of 3-(4-(trifluoromethoxy) phenoxy) phthalonitrile (1) was confirmed and its molecular structure and supra-molecular dynamics were revealed by the analysis of single crystal X-ray diffraction measurements. Ligand (1) and its copper(ii) phthalocyanine (2) were theoretically examined via HF and B3LYP, M06-2X methods by using the 3-21G, 6-31G and sdd basis sets. The calculated values of IR, NMR and UV-Vis spectra for ligand (1) and its copper(ii) phthalocyanine (2) were compared with the experimentally obtained values. The absorbance and reflectance spectra, optical band gaps, refractive indices, and the optical and electrical conductivities of compound (2) for different concentrations were investigated in detail. We fabricated a photosensitive diode and investigated its photo-electrical properties under dark and light conditions.
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    Synthesis of tetra-substituted phthalocyanines bearing 2-(ethyl(m-tolyl) amino)ethanol: Computational and photophysicochemical studies
    (ELSEVIER SCIENCE SA, 2019) Gunsel, Armagan; Bilgicli, Ahmet T.; Tuzun, Burak; Piskin, Hasan; Atmaca, Goknur Yasa; Erdogmus, Ali; Yarasir, M. Nilufer
    This work presents the synthesis of 4-(2-(ethyl(m-tolyl) amino) ethoxy) phthalonitrile (1) as ligand and its peripherally tetrasubstituted metal-free (2) and metallophthalocyanines (3-5) derivatives. Synthesized compounds were characterized by standart spectroscopy methods. The molecular structure of the ligand (1) was confirmed by single-crystal X-ray diffraction experiment. The crystallographic information file (cif) was uploaded to the data center with CCDC number 1,853,485. The optimized structure of the ligand (1) and the phthalocyanines (2-5) were obtained by using different metods such as B3lyp, HF and m062x method 3-21 g, 6-31 g, sdd basis set. In b3lyp/6-31 + + g(d,p) basis set, H-1 and C-13 NMR chemical shifts, IR spectrum and UV-vis spectrum were measured in gas, chloroform and dimethylsulfoxide phase by means of the obtained optimized structure. Besides, the photophysical and photochemical properties of newly synthesized phthalocyanines (2-5) were investigated in DMSO, comparatively. Singlet oxygen quantum yields of the phthalocyanines (2-5) are ranging from 0.28 to 0.70.
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    The new ball-type zinc phthalocyanine with S-S bridge; Synthesis, computational and photophysicochemical properties
    (Elsevier Science Sa, 2020) Bilgicli, Ahmet T.; Bilgicli, Hayriye Genc; Gunsel, Armagan; Piskin, Hasan; Tuzun, Burak; Yarasir, M. Nilufer; Zengin, Mustafa
    In this study, the starting compound 4,4'-disulfanediyldiphthalonitrile (1) and its ball-type zinc phthalocyanine (2) were synthesized and characterized by standard spectroscopic methods. The molecular structure and supramolecular dynamics of the compound (1) have been investigated by the analysis of the single crystal X-ray diffraction data. To further understand the intermolecular interactions of compound (1), the Hirshfeld surface analysis has been carried out. The compound (1) and (2) were investigated by quantum chemical calculations. Their quantum chemical parameters such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), chemical hardness were performed by B3lyp, HF, M062x method. The Delta G values of the compound (1) and (2) were calculated by using the obtained results. The calculated Infrared spectroscopy, Nuclear Magnetic Resonance, and UV-vis spectra of the compounds were investigated. In addition, photophysical (fluorescence quantum yields) and photochemical (singlet oxygen generation and photodegradation under light irradiation) properties of newly synthesized ball-type zinc phthalocyanine (2) were investigated in dimethyl sulfoxide (DMSO) solutions. We obtained very high singlet oxygen quantum yields as 0.89, suggesting its potential as photosensitizer in PDT treatment.