Quantum chemical study of oxidation processes in Cu‐phthalocyanine | Zendy

Toman Petr | Zendy; Nešpůrek Stanislav | Zendy; Yakushi Kyuya | Zendy

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Quantum chemical study of oxidation processes in Cu‐phthalocyanine

Author(s) -

Toman Petr,

Nešpůrek Stanislav,

Yakushi Kyuya

Publication year - 2004

Publication title -

macromolecular symposia

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.257

H-Index - 76

eISSN - 1521-3900

pISSN - 1022-1360

DOI - 10.1002/masy.200450838

Subject(s) - quantum chemical , mulliken population analysis , phthalocyanine , spectral line , infrared spectroscopy , population , ligand (biochemistry) , infrared , chemistry , quantum , materials science , photochemistry , computational chemistry , molecule , physics , organic chemistry , density functional theory , optics , quantum mechanics , biochemistry , demography , receptor , sociology

Quantum chemical calculations reproduced quite well the experimental infrared spectra of CuPc and CuNO 3 Pc · HNO 3 . The agreement in the changes of line intensities during the oxidation supports the idea of ligand oxidation. This result is in agreement with the Mulliken population analysis.

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