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- W2516453437 abstract "Imidazopyrazinone dioxetanone is a central molecule in bioluminescence, as it is the scaffold responsible for light emission in many marine species. Herein, we have theoretically studied the thermolysis of its neutral and anionic forms. Our results allowed us to explain imidazopyrazinone bioluminescence with the Interstate Crossing-Induced Chemiexcitation (ICIC) mechanism, and explain why neutral forms emit light efficiently to the contrary of anionic ones. Both forms decompose via a stepwise-biradical pathway, but the biradical is formed either via an electron transfer (anion) or due to homolytic bond cleavage (neutral species). Absence of electron transfer leads to an entropic trap, a flat region where infinite possibilities for chemiexcitation exist. However, the resulting products can be in either triplet or singlet excited states. The triplet to singlet ratio is determined by the electron spin density distribution, which controls the rates of intersystem crossing." @default.
- W2516453437 created "2016-09-16" @default.
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- W2516453437 date "2016-08-01" @default.
- W2516453437 modified "2023-09-23" @default.
- W2516453437 title "Interstate Crossing-Induced Chemiexcitation Mechanism as the Basis for Imidazopyrazinone Bioluminescence" @default.
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- W2516453437 doi "https://doi.org/10.1002/slct.201600688" @default.
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