Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers.

ABSTRACT: The development of dye-sensitized solar cells, metalloenzyme photocatalysis or biological labeling heavily relies on the design of metal-based photosensitizes with directional excitations. Directionality is most often predicted by characterizing the excitations manually via canonical frontier orbitals. Although widespread, this traditional approach is, at the very least, cumbersome and subject to personal bias, as well as limited in many cases. Here, we demonstrate how two orbital-free photophysical descriptors allow an easy and straightforward quantification of the degree of directionality in electron excitations using chemical fragments. As proof of concept we scrutinize the effect of 22 chemical modifications on the archetype [Ru(bpy)₃]²⁺ with a new descript

SUBMITTER: Sanchez-Murcia PA 

PROVIDER: S-EPMC7425079 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature