Theoretical Insights into the Effect of Different Numbers of Thiophene Groups on Hydrogen Bond Interaction and Excited-State Intramolecular Proton-Transfer Process for Flavonoid Derivatives
Xucong Zhou,
Xin Wang,
Xixi Cui
et al.
Abstract:In
this study, we systematically explored the impact of varying
the number of thiophene groups on the hydrogen bond interaction and
excited-state intramolecular proton-transfer (ESIPT) processes in
flavonoid derivatives (STF, DTF, and TTF) using the density functional
theory and time-dependent density functional theory methods. Initially,
a thorough analysis of the optimized geometric structures revealed
that the intramolecular hydrogen bond in the S1 state is
enhanced and gradually weakened as the number of t… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.