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- W1998839097 abstract "This is a systematic theoretical investigation on all the possible light emitters of firefly using a multireference method. Six chemical forms of oxyluciferin (OxyLH2) molecules/anions were studied by a multistate complete active space second-order perturbation (MS-CASPT2) method in vacuum and dimethyl sulfoxide. The calculated results and subsequent analysis excluded enol-OxyLH2, keto-OxyLH2, and enolate-OxyLH− as possible light emitters. The remaining three candidates, phenolate-enol-OxyLH−, phenolate-keto-OxyLH−, and OxyL2−, were further investigated in protein by a MS-CASPT2/molecular mechanics (MM) study to explain the natural bioluminescence of firefly. By comparison of the MS-CASPT2/MM calculated results of phenolate-enol-OxyLH−, phenolate-keto-OxyLH−, and OxyL2− with the experimental observation and detailed analysis, we concluded that the direct decomposition excited-state product of firefly dioxetanone in vivo and the only light emitter of firefly in natural bioluminescence is the first singlet excited state (S1) of phenolate-keto-OxyLH−." @default.
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- W1998839097 date "2011-02-16" @default.
- W1998839097 modified "2023-10-16" @default.
- W1998839097 title "Systematic Theoretical Investigation on the Light Emitter of Firefly" @default.
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- W1998839097 doi "https://doi.org/10.1021/ct200045q" @default.
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