Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2021 Sep 10

PMID 34500574

Citations 8

Authors

Joanna Jankowska

Andrzej L Sobolewski

Affiliations

Soon will be listed here.

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.

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