{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["126(26)"],"submitter":["Tahaoglu D"],"pubmed_abstract":["In this study, we performed a detailed investigation of the S<sub>1</sub> potential energy surface (PES) of <i>o</i>-carborane-anthracene (<i>o</i>-CB-<i>Ant</i>) with respect to the C-C bond length on <i>o</i>-CB and the dihedral angle between <i>o</i>-CB and <i>Ant</i> moieties. The effects of different substituents (F, Cl, CN, and OH) on carbon- or boron-substituted <i>o</i>-CB, along with a π-extended acene-based fluorophore, pentacene, on the nature and energetics of S<sub>1</sub> → S<sub>0</sub> transitions are evaluated. Our results show the presence of a non-emissive S<sub>1</sub> 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 <i>o</i>-CB. In the case of unsubstituted <i>o</i>-CB-<i>Ant<"],"journal":["The journal of physical chemistry. A"],"pagination":["4199-4210"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9272399"],"repository":["biostudies-literature"],"pubmed_title":["Revisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation."],"pmcid":["PMC9272399"],"pubmed_authors":["Alkan F","Usta H","Tahaoglu D"],"additional_accession":[]},"is_claimable":false,"name":"Revisiting the Role of Charge Transfer in the Emission Properties of Carborane-Fluorophore Systems: A TDDFT Investigation.","description":"In this study, we performed a detailed investigation of the S<sub>1</sub> potential energy surface (PES) of <i>o</i>-carborane-anthracene (<i>o</i>-CB-<i>Ant</i>) with respect to the C-C bond length on <i>o</i>-CB and the dihedral angle between <i>o</i>-CB and <i>Ant</i> moieties. The effects of different substituents (F, Cl, CN, and OH) on carbon- or boron-substituted <i>o</i>-CB, along with a π-extended acene-based fluorophore, pentacene, on the nature and energetics of S<sub>1</sub> → S<sub>0</sub> transitions are evaluated. Our results show the presence of a non-emissive S<sub>1</sub> 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 <i>o</i>-CB. In the case of unsubstituted <i>o</i>-CB-<i>Ant<","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Jul","modification":"2025-04-04T18:36:46.195Z","creation":"2022-07-20T07:12:39.921Z"},"accession":"S-EPMC9272399","cross_references":{"pubmed":["35658432"],"doi":["10.1021/acs.jpca.2c02435"]}}