Journal
MOLECULES
Volume 26, Issue 17, Pages -Publisher
MDPI
DOI: 10.3390/molecules26175140
Keywords
excited-state intramolecular proton transfer; photochemistry; photobiology; quantum chemistry; molecular dynamics; ultrafast processes
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The excited-state intramolecular proton transfer (ESIPT) phenomenon plays a crucial role in many photobiological and photochemical processes, with extremely fast transformation occurring at sub-100 fs timescales. Theoretical and experimental studies are essential for understanding the mechanism of ESIPT.
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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