Theoretical study of absorption and fluorescence spectra of firefly luciferin in aqueous solutions

Photochemistry and Photobiology
Miyabi HiyamaNobuaki Koga

Abstract

The absorption and fluorescence spectra of firefly luciferin, which is an analog of oxyluciferin, are investigated by performing the density functional theory (DFT) calculations, especially focusing on the experimentally unassigned peaks. Time-dependent DFT calculations are performed for the excited states of firefly luciferin and its conjugate acids and bases. We find that (1) the peaks in the experimental absorption spectra correspond to the excited states of not only (6'O(-), 4COO(-)) and (6'OH, 4COO(-)), but also (6'OH, 4COOH) and (6'OH, 3H(+), 4COOH); (2) the peaks in the experimental fluorescence spectra correspond to the excited states of not only (6'O(-), 4COO(-)), but also (6'OH, 4COO(-)), (6'O(-), 4COOH), (6'OH, 4COOH) and (6'OH, 3H(+), 4COOH); (3) the unassigned peak near 400 nm in the experimental absorption spectra at pH 1 is assigned to the absorption from the equilibrium ground state to the first excited state of (6'OH, 3H(+), 4COOH); and (4) the unassigned peak at 610 nm in the experimental fluorescence spectra corresponds to the transition from the equilibrium first excited state to the ground state of (6'OH, 4COO(-)).

References

Jun 23, 1976·Journal of the American Chemical Society·J JungP S Song
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Aug 1, 1961·Proceedings of the National Academy of Sciences of the United States of America·H H SELIGERG F FIELD
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Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Mar 1, 2011·The Journal of Physical Chemistry. a·Kristian StøchkelSteen Brøndsted Nielsen

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Citations

Jan 31, 2013·Photochemistry and Photobiology·Miyabi HiyamaNobuaki Koga
Jan 23, 2014·Photochemistry and Photobiology·Miyabi HiyamaNobuaki Koga
Aug 15, 2013·Photochemistry and Photobiology·Miyabi HiyamaNobuaki Koga
Oct 22, 2014·Photochemistry and Photobiology·Miyabi HiyamaNobuaki Koga
May 7, 2015·Photochemistry and Photobiology·Miyabi HiyamaNobuaki Koga
Jul 12, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Luís Pinto da SilvaJoaquim C G Esteves da Silva
Apr 22, 2017·Luminescence : the Journal of Biological and Chemical Luminescence·Miyabi HiyamaNobuaki Koga

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