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

Fig. 2: Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methods

DOI

10.1007/s00214-012-1295-7

Abstract

The different electronic excited states of o-fluorine-phenyl-9-anthracene-9,10-endoperoxide have been benchmarked with RASPT2. The lowest excited state corresponds to the homolytic O–O dissociation and higher excited states are connected to singlet oxygen generation.