Absorption and luminescence spectroscopy of mass-selected flavin adenine dinucleotide mono-anions.
Absorption and luminescence spectroscopy of mass-selected flavin adenine dinucleotide mono-anions.
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质量选择的黄素腺嘌呤二核苷酸单阴离子的吸收和发光光谱。
DOI：
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发表时间：
2018
影响因子：
4.4
通讯作者：
M. Stockett
中科院分区：
文献类型：
--
作者：
L. Giacomozzi;Christina Kjær;J. L. Knudsen;Lars H. Andersen;S. B. Nielsen;M. Stockett
我们报道了用光诱导解离作用光谱记录的黄素腺嘌呤二核苷酸(FAD)单阴离子的吸收轮廓。在这种带电状态下，磷酸中的一个基团去质子化，生色团本身处于中性氧化状态。这些测量覆盖了FAD的前四个光学跃迁，激发能从2.3到6.0 eV(210-550 nm)。S0-→-S2相变相对于水溶液有强烈的蓝移，支持这一相变具有显著的电荷转移特性的观点。其余的谱带接近它们的溶液相位置。这证实了垂直跃迁能和溶液相带最大值的量子化学计算之间的巨大差异不能用溶剂效应来解释。我们还报道了FAD单阴离子在真空中的发光光谱。S_1的气相斯托克斯位移为3000厘米~(-1)，比以往报道的其他分子离子的斯托克斯位移大得多，与基态和激发态势能面的显著位移相一致。因此，考虑振动结构对于模拟黄素的吸收光谱和发光光谱是必不可少的。
We report the absorption profile of isolated Flavin Adenine Dinucleotide (FAD) mono-anions recorded using photo-induced dissociation action spectroscopy. In this charge state, one of the phosphoric acid groups is deprotonated and the chromophore itself is in its neutral oxidized state. These measurements cover the first four optical transitions of FAD with excitation energies from 2.3 to 6.0 eV (210-550 nm). The S0 → S2 transition is strongly blue shifted relative to aqueous solution, supporting the view that this transition has a significant charge-transfer character. The remaining bands are close to their solution-phase positions. This confirms that the large discrepancy between quantum chemical calculations of vertical transition energies and solution-phase band maxima cannot be explained by solvent effects. We also report the luminescence spectrum of FAD mono-anions in vacuo. The gas-phase Stokes shift for S1 is 3000 cm-1, which is considerably larger than any previously reported for other molecular ions and consistent with a significant displacement of the ground and excited state potential energy surfaces. Consideration of the vibronic structure is thus essential for simulating the absorption and luminescence spectra of flavins.
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