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Quantum chemical study of oxidation processes in Cu-phthalocyanine |
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| Authors: | Petr Toman Stanislav Nešpůrek Kyuya Yakushi |
| Affiliation: | 1. Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovský Sq. 2, 162 06 Prague 6, Czech Republic;2. Institute for Molecular Science, Myodaiji-cho, Okazaki, Aichi 444-8585, Japan |
| Abstract: | Quantum chemical calculations reproduced quite 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. This result is in agreement with the Mulliken population analysis. |
| Keywords: | electron density infrared spectroscopy oxidation phthalocyanine quantum chemistry |