Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent-Reference-Cited by-同舟云学术

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Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent

Published:2024 Issue:35 Volume:26 Page:23256-23263
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Peschel Martin T.¹^ORCID,Kussmann Jörg¹^ORCID,Ochsenfeld Christian¹²^ORCID,de Vivie-Riedle Regina¹^ORCID

Affiliation:

1. Department of Chemistry, Ludwig-Maximilians-Universität München (LMU), Butenandtstr. 5-13, D-81377 Munich, Germany

2. Max-Planck-Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany

Abstract

Lewis acid catalysis is a promising tool in photochemistry. Thus, the ultrafast dynamics of a substrate-Lewis acid complex is investigated in silico, which reveals an intriguing dissociation–reassociation mechanism.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP02492C

Reference69 articles.

1. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

2. Pedagogical Overview of the Fewest Switches Surface Hopping Method

3. S.Mai , P.Marquetand and L.González , Surface Hopping Molecular Dynamics , John Wiley & Sons, Ltd , 2020 , ch. 16, pp. 499–530

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