Modern theoretical approaches to modeling the excited-state intramolecular proton transfer: An overview

Abstract

The excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely acknowledged to play a crucial role in many photobiological and photochemical processes. It is an extremely fast transformation, often taking place at sub-100 fs timescales. While its experimental characterization can be highly challenging, a rich manifold of theoretical approaches at different levels is nowadays available to support and guide experimental investigations. In this perspective, we summarize the state-of-the-art quantum-chemical methods, as well as molecular-and quantum-dynamics tools successfully applied in ESIPT process studies, focusing on a critical comparison of their specific properties.