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- W4366602010 abstract "Bioluminescence has been drawing broad attention due to its high signal-to-noise ratio and high bioluminescence quantum yields, which has been widely applied in the fields of biomedicine, bioanalysis, and so on. Among numerous bioluminescent substrates, coelenterazine is famous for its wide distribution. However, the oxygenation reaction mechanism of coelenterazine is far from being completely understood. In this paper, the formation and decomposition mechanisms of coelenterazine dioxetanone were investigated via density functional theory (DFT) and time-dependent (TD) DFT approaches. The results showed that the oxygenation reaction first occurred along the triplet-state potential energy surface (PES), after the intersystem crossing (ISC), second jumped to the diradical-state PES, and ultimately formed coelenterazine dioxetanone. For the decomposition mechanism of dioxetanone, the computational results showed that the chemiexcitation of neutral dioxetanone was more efficient than that of other dioxetanone species. Moreover, the diradical properties and the degree of ionic character are modified by the counter ions." @default.
- W4366602010 created "2023-04-23" @default.
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- W4366602010 date "2023-04-21" @default.
- W4366602010 modified "2023-10-16" @default.
- W4366602010 title "Theoretical Study on the Formation and Decomposition Mechanisms of Coelenterazine Dioxetanone" @default.
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- W4366602010 doi "https://doi.org/10.1021/acs.jpca.3c00453" @default.
- W4366602010 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37083412" @default.
- W4366602010 hasPublicationYear "2023" @default.
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