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    Öğe
    DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol
    (Pergamon-Elsevier Science Ltd, 2015) Temel, Ersin; Alasalvar, Can; Gokce, Halil; Guder, Aytac; Albayrak, Cigdem; Alpaslan, Yelda Bingol; Alpaslan, Gokhan
    We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and alpha-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA. (C) 2014 Elsevier B.V. All rights reserved.
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    Öğe
    Use of azomethine-bridged phenolic metallophthalocyanines for sensitization of TiO2
    (Desalination Publ, 2017) Koc Kesir, Melek; Albay, Cansu; Altin, Ilknur; Bayrak, Riza; Gokce, Halil; Degirmencioglu, Ismail; Sokmen, Munevver
    A group of novel azomethine-bridged phenolic metallophtalocyanines (substituted at -nonperipheral position, MPc) were synthesized, characterized and used as sensitizer. Phthalocyanine derivatives (containing TiO(II), Fe(II), Co(II), Ni(II) and Zn(II) ions in the center of phtalocyanine) were immobilized on TiO2 photocatalyst using a wet deposition method. MPc/TiO2 nanocomposites have been tested for their photocatalytic reduction ability of Cr(VI) ions in aqueous solution under near visible light irradiation. The results demonstrated that the presence of the sensitizer is certainly beneficial for the photocatalytic activity of TiO2, confirming the significant role of substitution and metal-co-ordination in the center of the phthalocyanine ring. Photoreduction results show that the all composite materials exposed significantly higher Cr(VI) removal performance than bare TiO2-Consequently, MPc sensitized TiO2 nanocomposites may be good alternatives for efficient photocatalysis that can be used for wastewater treatment processes.