title: Theoretical Study of Singlet Fission in Oligorylenes.
abstract: Using the time-dependent tuned long-range corrected density functional theory method, the feasibility for singlet fission in oligorylenes has been investigated within the scope of the diradical character based guideline and of the energy level matching conditions for the isolated monomers. It is found that the relatively small-size oligorylenes, that is, terrylene and quaterrylene, which present intermediate diradical character without significant tetraradical character, are possible candidates for energetically efficient singlet fission. In relation to this result, we also raise the possibility that the unsettled ultrafast dynamics previously observed on quaterrylene is evidence for singlet fission.
authors: Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
authors: Takuya
authors: T
authors: Minami
authors: Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
authors: Soichi
authors: S
authors: Ito
authors: Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
authors: Masayoshi
authors: M
authors: Nakano
keywords: TD-LC-BLYP; diradical character; excited state; open-shell singlet molecule; quantum chemistry