Photophysics of xanthone: a quantum chemical perusal.
Photophysics of xanthone: a quantum chemical perusal.
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DOI：
10.1021/jp401755j
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发表时间：
2013-05
期刊：
影响因子：
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通讯作者：
Vidisha Rai-Constapel;M. Etinski;C. Marian
中科院分区：
文献类型：
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作者：
Vidisha Rai-Constapel;M. Etinski;C. Marian
从分离的分子到极极性质子化的溶剂化发色团，在各种情况下对生色团进行了理论分析。在气相中，我们发现速率常数kisc=2×10(11)S(-1)的EL-Sayed禁带是光物理动力学中的趋势决定因素之一。荧光在气相和极性-非质子溶剂中被猝灭。水溶液中的分析支持延迟荧光模型，该模型被认为可以解释在水中观察到的高荧光量子产率。此外，我们还详细分析了黄原酮在乙腈和甲醇中的光物理行为。
A theoretical analysis of the chromophore xanthone has been carried out in various cases, starting from the isolated molecule and going on to the extremely polar-protic solvated chromophore. In the gas phase, we find that an El-Sayed forbidden channel with a rate constant of kISC = 2 × 10(11) s(-1) is one of the trend-setting factors in the photophysical kinetics. The fluorescence is found to be quenched in the gas phase and polar-aprotic solvents. The analysis of xanthone in aqueous solution supports the delayed fluorescence model, which has been suggested to explain the high fluorescence quantum yield observed in water. Besides, we present a detailed analysis of the photophysics of xanthone in acetonitrile and methanol.