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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ultrafast hydrogen bond strengthening of the photoexcited fluorenone in alcohols for facilitating the fluorescence Quenching
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Ultrafast hydrogen bond strengthening of the photoexcited fluorenone in alcohols for facilitating the fluorescence Quenching

机译：超快氢键增强醇中的光激发芴酮，以促进荧光猝灭

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摘要

The time-dependent density functional theory (TDDFT) method was performed to investigate the excited-state hydrogen-bonding dynamics of fluorenone (FN) in hydrogen donating methanol (MeOH) solvent. The infrared spectra of the hydrogen-bonded FN-MeOH complex in both the ground state and the electronically excited states are calculated using the TDDFT method, since the ultrafast hydrogen-bonding dynamics can be investigated by monitoring the vibrational absorption spectra of some hydrogen-bonded groups in different electronic states. We demonstrated that the intermolecular hydrogen bond C=O...H-O between fluorenone and methanol molecules is significantly strengthened in the electronically excited-state upon photoexcitation of the hydrogen-bonded FM-MeOH complex. The hydrogen bond strengthening in electronically excited states can be used to explain well all the spectral features of fluorenone chromophore in alcoholic solvents. Furthermore, the radiationless deactivation via internal conversion (IC) can be facilitated by the hydrogen bond strengthening in the excited state. At the same time, quantum yields of the excited-state deactivation via fluorescence are correspondingly decreased. Therefore, the total fluorescence of fluorenone in polar protic solvents can be drastically quenched by hydrogen bonding.
机译：利用时变密度泛函理论（TDDFT）方法研究了芴酮（FN）在供氢甲醇（MeOH）溶剂中的激发态氢键动力学。使用TDDFT方法可以计算基态和电子激发态下氢键合FN-MeOH配合物的红外光谱，因为可以通过监测某些氢键合的振动吸收光谱来研究超快氢键动力学在不同电子状态的组。我们证明芴酮和甲醇分子之间的分子间氢键C = O ... H-O在光激发氢键键合的FM-MeOH络合物时，在电子激发态下显着增强。电子激发态的氢键增强作用可以很好地解释芴酮发色团在酒精溶剂中的所有光谱特征。此外，通过在激发态中的氢键增强可以促进经由内部转化（IC）的无辐射失活。同时，通过荧光激发态失活的量子产率相应降低。因此，可以通过氢键彻底淬灭极性质子溶剂中芴酮的总荧光。

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