Vibronic Structures in Absorption and Fluorescence Spectra of Firefly Oxyluciferin in Aqueous Solutions
Vibronic Structures in Absorption and Fluorescence Spectra of Firefly Oxyluciferin in Aqueous Solutions
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DOI：
10.1111/php.12463
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发表时间：
2015-07
影响因子：
3.3
通讯作者：
Miyabi Hiyama;Y. Noguchi;H. Akiyama;Kenta Yamada;N. Koga
中科院分区：
文献类型：
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作者：
Miyabi Hiyama;Y. Noguchi;H. Akiyama;Kenta Yamada;N. Koga
为了阐明酮型和烯醇型姜黄素及其共轭碱在水溶液中吸收光谱和荧光光谱的形状和宽度的决定因素，首次通过估算振动Franck-Condon因子计算了它们基态和第一电子激发态之间的振动跃迁强度.吸收光谱和荧光光谱中的主要简正模、泛音和组合音对所有物种都是相似的。吸收光谱的理论半峰全宽为0.4-0.7 eV，荧光光谱的理论半峰全宽为0.4-0.5 eV，但酚-酮除外，其由于0-0′或0′-0带占主导地位而表现出异常尖锐的峰宽。这些光谱形状和宽度解释了实验观察到的光谱的许多相关特征。
To elucidate the factors determining the spectral shapes and widths of the absorption and fluorescence spectra for keto and enol oxyluciferin and their conjugate bases in aqueous solutions, the intensities of vibronic transitions between their ground and first electronic excited states were calculated for the first time via estimation of the vibrational Franck–Condon factors. The major normal modes, overtones and combination tones in absorption and fluorescence spectra are similar for all species. The theoretical full widths at half maximum of absorption spectra are 0.4–0.7 eV and those for the fluorescence spectra are 0.4–0.5 eV, except for phenolate‐keto that exhibits exceptionally sharp peak widths due to the dominance of the 0–0′ or 0′–0 band. These spectral shapes and widths explain many relevant features of the experimentally observed spectra.