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Quantum chemical study of oxidation processes in Cu-phthalocyanine

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    0101327 - UMCH-V 20043047 RIV DE eng J - Journal Article
    Toman, Petr - Nešpůrek, Stanislav - Yakushi, K.
    Quantum chemical study of oxidation processes in Cu-phthalocyanine.
    [Kvantově-chemické studium oxidačních procesů v Cu-ftalocyaninu.]
    Macromolecular Symposia. Roč. 212, č. 1 (2004), s. 327-334. ISSN 1022-1360.
    [Electrical and Related Properties of Polymers and Other Organic Solids /9./. Prague, 14.07.2002-18.07.2002]
    R&D Projects: GA AV ČR KJB1050301
    Keywords : electron density * infrared spectroscopy * oxidation
    Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders
    Impact factor: 0.691, year: 2004

    Quantum chemical calculations reproduce well the experimental infrared spectra of CuPc and CuNO3Pc · HNO3. The agreement in the changes of line intensities during the oxidation supports the idea of ligand oxidation.

    Kvantově-chemické výpočty dobře reprodukují experimentální IR spektra CuPc a CuNO3Pc HNO3. Souhlas se změnami v intenzitě čar během oxidace podporuje představu oxidace ligandu.
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