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Data · dataset · 2026

Replication Data for: Photoexcitation induces translocation of a common fluorescent pH and proton-transfer probe confined in reverse micelles

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Description: The photoacid 8-hydroxypyrene-1,3,6-trisulfonate (HPTS) is among the most widely used fluorescent probes for proton transfer and local pH. Combining steady-state and time-resolved optical spectroscopy, molecular simulations, and IR solvation-shell spectroscopy, we show that in anionic AOT reverse micelles HPTS exhibits protonation-state-dependent translocation: the acid hydrogen-bonds to the interface, while its conjugate base resides in the aqueous interior.

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Photoexcitation of the acid and the resulting deprotonation drive the base rapidly away from the interface into the water pool — an effect seen across a range of micelle sizes. This overturns the common assumption that molecular probes are static reporters fixed for the duration of an experiment. Dataset Description: SIMULATION DATASET: We performed MD simulations to characterize the distribution and dynamics of the photoacid HPTS, in its protonated (HPTS-OH) and deprotonated (HPTS-O) forms, inside the water pool of a reverse micelle (RM) of the surfactant AOT in CCl4.

ABSORPTION, EMISSION AND TIME-RESOLVED FLUORESCENCE DATASET: This dataset provides the spectroscopic characterization of the photoacid 8-hydroxypyrene-1,3,6-trisulfonic acid (HPTS) and its control 8-methoxypyrene-1,3,6-trisulfonic acid (MPTS) in aqueous and nano-confined environments. The research focuses on the translocation behavior of HPTS within AOT (sodium bis(2-ethylhexyl) sulfosuccinate) reverse micelles at various water-to-surfactant molar ratios (w0 = [H2O]/[AOT]).

The data includes: 1. Steady-state absorbance spectra. 2. Steady-state emission spectra. 3.

Time-resolved fluorescence lifetime decays. 4. Time-resolved fluorescence anisotropy decays characterizing rotational dynamics.

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Chemistry · Physics
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Simulation 75%
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