Modeling Excited-State Proton Transfer Using the Lindblad Equation: Quantification of Time-Resolved Spectroscopy with Mechanistic Insights

The quantum dynamics of excited-state intramolecular proton transfer (ESIPT) is studied using a multilevel vibronic Hamiltonian and the Lindblad master equation. We simulate time-resolved fluorescence spectroscopy of 2-(2′-hydroxyphenyl) benzothiazole (HBT) and 10-hydroxybenzo[h]quinoline (HBQ), which suggests that the underlying mechanism behind the initial ultrafast rise and decay in the spectra is electronic state population that evolves simultaneously with proton wave packet dynamics. The results predict that the initial rise and decay signals at different wavelengths vary significantly with system properties in terms of their shape, the time, and the intensity of the maximum. These findings provide clues for data interpretation, mechanism validation, and control of the dynamics, and the model serves as an attempt toward clarifying ESIPT by direct comparison to time-resolved spectroscopy.