biostudies-literatureUnknown126(26)Tahaoglu DIn 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<The journal of physical chemistry. A4199-4210https://www.ebi.ac.uk/biostudies/studies/S-EPMC9272399biostudies-literatureRevisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation.PMC9272399Alkan FUsta HTahaoglu DfalseRevisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation.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<2022-01-01T00:00:00Z2022 Jul2025-04-04T18:36:46.195Z2022-07-20T07:12:39.921ZS-EPMC92723993565843210.1021/acs.jpca.2c02435