Transient-absorption spectroscopy of dendrimers via nonadiabatic excited-state dynamics simulations.

ABSTRACT: The efficiency of light-harvesting and energy transfer in multi-chromophore ensembles underpins natural photosynthesis. Dendrimers are highly branched synthetic multi-chromophoric conjugated supra-molecules that mimic these natural processes. After photoexcitation, their repeated units participate in a number of intramolecular electronic energy relaxation and redistribution pathways that ultimately funnel to a sink. Here, a model four-branched dendrimer with a pyrene core is theoretically studied using nonadiabatic molecular dynamics simulations. We evaluate excited-state photoinduced dynamics of the dendrimer, and demonstrate on-the-fly simulations of its transient absorption pump-probe (TA-PP) spectra. We show how the evolutions of the simulated TA-PP spectra monitor in real time photoin

SUBMITTER: Perez-Castillo R 

PROVIDER: S-EPMC11339953 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature