Abstract
The bioluminescent mechanism of colenterazine dioxetanone(CZD) in the photoprotein of Obelia(obelin) was investigated by the combined quantum and molecular mechanics(QM/MM) method at TD-DFT level, which involved the real protein environment in decomposition of 1,2-dioxetanones. The anionic decomposition of CZD in (CZD+H2O)– model can go through a charge transfer(CT) catalyzed asynchronous-concerted process, which can be elucidated by the gradual reversible CT initiated luminescence(GRCTIL) mechanism. The neutral CZD in (CZDH+H2O) decomposes through an uncatalyzed non-CT biradical process. The anionic decomposition catalyzed by CT, in which the S0/S1 surface “double crossing” hence has ability to provide high quantum yield of singlet chemiexcitation is thus more possible in bioluminescence of photoprotein.
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Supported by the National Natural Science Foundation of China(No.21503156) and the China Postdoctoral Science Found ation(No.2015M572544).
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Yue, L. QM/MM Investigations on the Bioluminescent Decomposition of Coelenterazine Dioxetanone in Obelin. Chem. Res. Chin. Univ. 34, 758–766 (2018). https://doi.org/10.1007/s40242-018-8237-4
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DOI: https://doi.org/10.1007/s40242-018-8237-4