Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory.

ABSTRACT: Energy transfer (EnT) photocatalysis holds the potential to revolutionize synthetic chemistry, unlocking the excited-state reactivity of non-chromophoric compounds via indirect sensitization. This strategy gives access to synthetic routes to valuable molecular scaffolds that are otherwise inaccessible through ground-state pathways. Despite the promising nature of this chemistry, it still represents a largely uncharted area for computational chemistry, hindering the development of structure-activity relationships and design rules to rationally exploit the potential of EnT photocatalysis. Here, we examined the application of the classical Marcus theory in combination with DFT calculations as a convenient strategy to estimate the kinetics of EnT processes, focusing on the indirect sens

SUBMITTER: Sole-Daura A 

PROVIDER: S-EPMC11322899 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature