Journal ArticleDOI
Ultrafast hydrogen bond strengthening of the photoexcited fluorenone in alcohols for facilitating the fluorescence quenching.
Guangjiu Zhao,Ke-Li Han +1 more
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TLDR
It is 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, which can be used to explain well all the spectral features of fluore None chromophore in alcoholic solvents.Abstract:
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.read more
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TDDFT study on intermolecular hydrogen bond of photoexcited hydroxy coumarin/methyl imidazole
Dongxu Tian,Peng Qu,Liang Xu +2 more
TL;DR: In this article, the excited hydrogen bonding between hydroxy coumarin and methyl imidazole (HCMI) has been studied using TDDFT method and the calculated ultraviolet absorption spectrum is in good agreement with the experimental data, and the experimental peak at 310nm is predicted to be the excited S1 state.
Journal ArticleDOI
Theoretical investigation of excited state charge and proton transfer mechanism for the novel 10‐methyl‐indolo[2,3‐a]‐indolo[2,3‐a′]acridone molecule
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The excited state behaviors of 3-(benzo[d]thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde system in aprotic solvents
TL;DR: In this article, a novel organic 3-(benzo[d]thiazol-2-yl)-2-hydroxy-5methoxybenzaldehyde (BTHMB) system was investigated and the excited state dynamical behaviors of intramolecular hydrogen bond and proton transfer (ESIPT) were explored.
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