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• W2978788319 abstract "Cypridina bioluminescence has been increasingly used in bioimaging, bioanalysis, and biomedicine, due to high quantum yield and high signal-to-noise ratio. However, there is still no consensus regarding different aspects of the chemiluminescent mechanism of this system, which impairs the development of new applications. Herein, we have used a theoretical DFT and TD-DFT approach to (i) determine the identity of the dioxetanone species responsible for efficient chemiexcitation and (ii) identify the bioluminescent emitter and determine if light-emission occurs from the fluorescent or chemiluminescent state. Our results demonstrate that upon oxygenation of the imidazopyrazinone scaffold, a dioxetanone with a neutral amide group and a cationic guanidinopropyl group is formed. This species is efficiently chemiexcited (with no obvious charge transfer step) to the corresponding oxyluciferin with a neutral amide and cationic guanidinopropyl groups. After the dark chemiluminescent state, this oxyluciferin species is converted into a bright blue-emitting fluorescent state." @default.
• W2978788319 created "2019-10-10" @default.
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• W2978788319 date "2019-10-04" @default.
• W2978788319 modified "2023-10-16" @default.
• W2978788319 title "Mechanistic Insight into the Chemiluminescent Decomposition of <i>Cypridina</i> Dioxetanone and the Chemiluminescent, Fluorescent Properties of the Light Emitter of <i>Cypridina</i> Bioluminescence" @default.
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• W2978788319 doi "https://doi.org/10.1021/acs.jcim.9b00614" @default.
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• W2978788319 hasPublicationYear "2019" @default.
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