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Review

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

1
Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Poland
2
Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland
*
Author to whom correspondence should be addressed.
Academic Editor: Mirosław Jabłoński
Molecules 2021, 26(17), 5140; https://doi.org/10.3390/molecules26175140
Received: 15 July 2021 / Revised: 20 August 2021 / Accepted: 23 August 2021 / Published: 25 August 2021
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2021)
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. View Full-Text
Keywords: excited-state intramolecular proton transfer; photochemistry; photobiology; quantum chemistry; molecular dynamics; ultrafast processes excited-state intramolecular proton transfer; photochemistry; photobiology; quantum chemistry; molecular dynamics; ultrafast processes
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MDPI and ACS Style

Jankowska, J.; Sobolewski, A.L. Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview. Molecules 2021, 26, 5140. https://doi.org/10.3390/molecules26175140

AMA Style

Jankowska J, Sobolewski AL. Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview. Molecules. 2021; 26(17):5140. https://doi.org/10.3390/molecules26175140

Chicago/Turabian Style

Jankowska, Joanna, and Andrzej L. Sobolewski. 2021. "Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview" Molecules 26, no. 17: 5140. https://doi.org/10.3390/molecules26175140

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