Replication Data for: Photoexcitation induces translocation of a common fluorescent pH and proton-transfer probe confined in reverse micelles
Year: 2026
Type: dataset
Abstract: Project 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. 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.
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7160911676