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In this paper, quantum chemical method RHF/6-31G(d,p)//AM1 was employed to investigate the photobleaching behaviors of hypocrellins. It is found that frontier charge rather than Mulliken charge is an applicable parameter to predict the 1 O 2 - and O 2− -addition positions of the pigments; accordingly some experimental observations on the photobleaching mechanisms of hypocrellins...
The isomerization of hypocrellin A (HA), a naturally occurring perylenequinonoid photosensitizer, has aroused much interest in recent years, which comprises intramolecular H-atom transfer (IHT) and helix interconversion processes. Although much effort has been devoted to investigating the processes by means of various spectroscopy methodologies, there is no theoretical study on the isomerization of...
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