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Vibrationally Resolved Absorption and Fluorescence Spectra of Firefly Luciferin: A Theoretical Simulation in the Gas Phase and in Solution
Author(s) -
Cheng YuanYuan,
Liu YaJun
Publication year - 2016
Publication title -
photochemistry and photobiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.818
H-Index - 131
eISSN - 1751-1097
pISSN - 0031-8655
DOI - 10.1111/php.12601
Subject(s) - chemistry , excited state , luciferin , absorption spectroscopy , absorption (acoustics) , ground state , vibronic spectroscopy , fluorescence , firefly protocol , spectral line , photochemistry , molecular physics , analytical chemistry (journal) , atomic physics , molecule , optics , physics , organic chemistry , quantum mechanics , zoology , transfection , biochemistry , luciferase , gene , biology
Firefly bioluminescence has been applied in several fields. However, the absorption and fluorescence spectra of the substrate, luciferin, have not been observed at the vibrational level. In this study, the vibrationally resolved absorption and fluorescence spectra of firefly luciferin (neutral form LH 2 , phenolate ion form LH − and dianion form L 2− ) are simulated using the density functional method and convoluted by a Gaussian function, with displacement, distortion and Duschinsky effects in the framework of the Franck–Condon approximation. Both neutral and anionic forms of the luciferin are considered in the gas phase and in solution. The simulated spectra have desired band maxima with the experimental ones. The vibronic structure analysis reveals that the features of the most contributive vibrational modes coincide with the key geometry‐changing region during transition between the ground state and the first singlet excited state.