Molecular Excitons and Plasmons in Acenes and Their Radical Cations.

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 ¹B_b and ²B_b states o

SUBMITTER: Weidlich AM 

PROVIDER: S-EPMC12360141 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature