Abstract
Semiempirical andab initiomolecular orbital methods are used to identify the plausible intermediate involved in dioxygen transfer from 4a-hydroperoxyflavin anion to phenolate and indole anions. According to the present study, both 4,4a-dioxetane and 4a,10-dioxetane derived from 4a-hydroperoxyflavin anion are the likely candidates.
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