研究目的
Investigating how a conductor-like screening model (COSMO) can account for variations in fluorescence lifetimes caused by fluorophore-solvent interactions.
研究成果
The study revealed that the dependence of the fluorescence lifetimes on the solvent’s dielectric constant can be predicted successfully with the computationally affordable ab initio calculation of vibrationally broadened fluorescence spectra considering solvent-fluorophore interactions via COSMO. The combination of state specific solvation and linear response calculations gives the best match between ab initio and experimentally determined effective lifetimes.
研究不足
The study does not account for competing nonradiative processes but produces the radiative emission rate. The COSMO model inherently does not account for explicit solvent-fluorophore interactions, such as hydrogen bonds, which can be especially important for molecules that undergo light-induced charge transfer processes.
1：Experimental Design and Method Selection:
The study combines COSMO and the nuclear ensemble method to account for both solvation and vibrational effects.
2：Sample Selection and Data Sources:
The fluorophore [2-pyridyl-4-hydroxy-5-phenyl-
3：3-thiazol-4-yl]oxy acetic acid (PyThPhCOOH) was used in aprotic and protic solvents of varying polarity. List of Experimental Equipment and Materials:
Absorption spectra were measured using a Specord 210 Plus dual beam absorption spectrometer. Fluorescence spectra were acquired on an FLS920 spectrometer. Time-resolved measurements were accomplished with an FLS920 lifetime spectrometer.
4：Experimental Procedures and Operational Workflow:
The methodology involved calculating vibrationally broadened fluorescence spectra using the nuclear ensemble method and TDDFT.
5：Data Analysis Methods:
The influence of the solvent on fluorescence lifetimes was accounted for with COSMO, and the results were compared to experimentally determined lifetimes.
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