Hydrogen bond interactions of coumarin-153 in molecular solvents: molecular dynamics and principal component analysis

Hydrogen bond interactions of coumarin-153 in molecular solvents: molecular dynamics and principal component analysis

Hydrogen bond interactions significantly affect the coumarin-153’s (C153) photophysics, including its ability to act as a donor of weak hydrogen bonds via its 14 C–H bonds and as an acceptor via its O atoms in the ester and the carbonyl groups, as well as via its F atom in the trifluoromethyl group....

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Bibliographic Details
Main Authors: Goloviznina, Kateryna, Dudariev, Dmytro, Miannay, François-Alexandre,  Kalugin, Oleg, Koverga, Volodymyr, Takamuku, Toshiyuki, Vitale, Raffaele, Idrissi, Abdenacer
Format: Article
Language:English
Published: Académie des sciences 2024-10-01
Series:Comptes Rendus. Chimie
Subjects:
Coumarin-153
Solvation
Molecular dynamics
Photophysics
Hydrogen bond interactions
Nearest neighbor radial distribution
Principal component analysis (PCA)
Online Access:https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.314/
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https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.314/

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