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

Molecules

Joanna Jankowska¹  Andrzej L. Sobolewski² 

[1] Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Poland;Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland;

关键词: excited-state intramolecular proton transfer;    photochemistry;    photobiology;    quantum chemistry;    molecular dynamics;    ultrafast processes;   

DOI  :  10.3390/molecules26175140

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown