Molecular Orbital Calculations for Dioxetane as a Part of the Intermediate of Firefly Luciferin

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  • Molecular Orbital Calculations for Diox

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説明

Firefly luciferin (Ln) is an absorbing substance showing a high quantum efficiency of bioluminescence. Several proposals about the mechanism of the luminescence in this system have been explained by investigators. A dioxetane structure exists within the intermediate of Ln and plays an important role to occure the emission. In this report, we attempt to calculate the electronic structures of the dioxetane and to correlate the calculated results with the experimental observations as a first step to recognize the mechanism of the bioluminescence of Ln. The obtained results show that the 2p electrons of O and C are important as to the electronic excitations of the luminescence. The calculated excitation energy agrees with the observed value in spite of a simplified system.

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