{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Weidlich AM"],"funding":["Deutsche Forschungsgemeinschaft"],"pagination":["e70211"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12360141"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["46(23)"],"pubmed_abstract":["For existing and potential applications of acenes and acene derivatives, properties of their excited states play a central role. In describing these, the molecular orbital picture can reach its limits, and consideration within the quasi-particle picture can enable further insight. In this work, exciton size ( dexc$$ {d}_{exc} $$ ), hole and electron size ( σh$$ {\\sigma}_h $$ and σe$$ {\\sigma}_e $$ ) and correlation coefficient ( Reh$$ {R}_{eh} $$ ) of excited states of acenes and acene cations are investigated using TD-DFT at the TDA/CAM-B3LYP/6-311G* level, with a focus on their development with increasing acene length. Furthermore, employing a previously established approach, it is shown that the electronic structure of the <sup>1</sup>B<sub>b</sub> and <sup>2</sup>B<sub>b</sub> states o"],"journal":["Journal of computational chemistry"],"pubmed_title":["Molecular Excitons and Plasmons in Acenes and Their Radical Cations."],"pmcid":["PMC12360141"],"funding_grant_id":["SFB 1249"],"pubmed_authors":["Weidlich AM","Dreuw A"],"additional_accession":[]},"is_claimable":false,"name":"Molecular Excitons and Plasmons in Acenes and Their Radical Cations.","description":"For existing and potential applications of acenes and acene derivatives, properties of their excited states play a central role. In describing these, the molecular orbital picture can reach its limits, and consideration within the quasi-particle picture can enable further insight. In this work, exciton size ( dexc$$ {d}_{exc} $$ ), hole and electron size ( σh$$ {\\sigma}_h $$ and σe$$ {\\sigma}_e $$ ) and correlation coefficient ( Reh$$ {R}_{eh} $$ ) of excited states of acenes and acene cations are investigated using TD-DFT at the TDA/CAM-B3LYP/6-311G* level, with a focus on their development with increasing acene length. Furthermore, employing a previously established approach, it is shown that the electronic structure of the <sup>1</sup>B<sub>b</sub> and <sup>2</sup>B<sub>b</sub> states o","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-05-01T01:37:37.971Z","creation":"2026-04-07T16:33:09.755Z"},"accession":"S-EPMC12360141","cross_references":{"pubmed":["40824005"],"doi":["10.1002/jcc.70211"]}}