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    New 1,3,4-thiadiazol derivatives: Synthesis, computational study and X-Ray
    (Elsevier, 2020) Unluer, Dilek; Dugdu, Esra; Emirik, Mustafa; Sahin, Onur; Unver, Yasemin; Sancak, Kemal
    In this study, 4-hydroxyphenyl-3H-1,2,4-triazol-3-one derivatives (la-d), cyanomethoxyphenyl-3-alkyl/aryl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-acetonitriles (2a-d) and bis amino-1,3,4-thiadiazol-5-alkyl/aryl-2,4-dihydro-3H-1,2,4-triazol-3-one (3a-d) were synthesized. The new compounds were characterized by elemental analyses, IR, H-1 NMR, C-13 NMR and mass spectral studies. The molecular structure of compound 2c was determined by X-ray diffraction. Vibrational data, H-1 NMR and C-13 NMR chemical shifts of compound 3 b were obtained by DET/B3LYP/6-311++G(d,p) method and theoretical spectral data were compared with the experimental ones. Furthermore, Gauswiev 5.0 was used to visualize the results of the computation MEP surface for compound 3 b. (C) 2020 Elsevier B.V. All rights reserved.
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    Synthesis and Spectro-Electrochemical Properties of New Metallophthalocyanines Having High Electron Transfer Capability
    (Elsevier, 2021) Bayrak, Riza; Atasen, Secil Kirlangic; Yilmaz, Ismail; Yalcin, Izzet; Erman, Murat; Unver, Yasemin; Degirmencioglu, Ismail
    It is important to synthesis and examine the redox properties of phthalocyanines and related macrocycles in order to reveal their possible applications. In this paper, new Zn2+, Co2+ and Mn2+ phthalocyanine complexes containing substituted 1,2,4-triazole groups on peripheral positions have been prepared and characterized by classical methods and electrochemistry in detail. The use of triethylamine and acetone combination in the synthesis of nitrile structures 3a and 3b , the starting compounds for phthalocyanines, both increased yield of products and shortened reaction time compared to classical synthesis of nitrile structures. The electron transfer capability of new metallophthalocyanines (ZnPcs, CoPcs and MnPcs) was investigated in detail via cyclic voltammetry (CV), square wave voltammetry (SWV) and in situ UV-vis spectroelectrochemistry. For ZnPcs, these experiments demonstrated that the complexes exhibited three well-defined reductions and two oxidations waves based on the Pc ring electroinactive nature of the Zn metal coordinated to the macrocycle. For CoPcs showed three reductions and one oxidation based on both the Pc ring and electroactive nature of Co center. Furthermore, MnPcs displayed three well-defined reductions and two oxidations waves based on either the Pc ring or electroactive Mn center. (C) 2020 Elsevier B.V. All rights reserved.