Revisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation.

ABSTRACT: In this study, we performed a detailed investigation of the S₁ potential energy surface (PES) of o-carborane-anthracene (o-CB-Ant) with respect to the C-C bond length on o-CB and the dihedral angle between o-CB and Ant moieties. The effects of different substituents (F, Cl, CN, and OH) on carbon- or boron-substituted o-CB, along with a π-extended acene-based fluorophore, pentacene, on the nature and energetics of S₁ → S₀ transitions are evaluated. Our results show the presence of a non-emissive S₁ state with an almost pure charge transfer (CT) character for all systems as a result of significant C-C bond elongation (C-C = 2.50-2.56 Å) on o-CB. In the case of unsubstituted o-CB-Ant<

SUBMITTER: Tahaoglu D 

PROVIDER: S-EPMC9272399 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature