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

    The electronic excited states corresponding to singlet oxygen generation versus O–O splitting in o-fluorine-phenyl-9-anthracene-9,10-endoperoxide 1 and its 9,10-bisarylanthracene analog 2 have been investigated u...

    Stephan Kupfer, Guillermo Pérez-Hernández… in Theoretical Chemistry Accounts (2012)