Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methods

Theoretical Chemistry Accounts - Tập 131 Số 12 - 2012
Stephan Kupfer1, Guillermo Pérez‐Hernández1, Leticia González2
1Institut für Physikalische Chemie, Friedrich-Schiller Universität Jena, Helmholzweg 4, 07743, Jena, Germany
2Institute of Theoretical Chemistry, University of Vienna, Währinger Strasse 17, 1090, Vienna, Austria

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