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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.