Abstract
The rich photo-oxidation pathways and products of terrylenediimide (TDI) with singlet oxygen ((1)O2) have been examined by powerful computational approaches. Potential energy profiles and product fluorescence properties are characterized. A variety of new products are unraveled and predicted to emit fluorescence at both visible and near-infrared ranges, which could open the possibility for interesting applications of using TDI as a fluorescence probe for the single-molecule detection of (1)O2 and designing multicolor photoconvertible fluorophores based on (1)O2 oxidation.
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