Details

Autor(en) / Beteiligte

• Minami, Takuya
• Ito, Soichi
• Nakano, Masayoshi

Titel

Theoretical Study of Singlet Fission in Oligorylenes

Ist Teil von

• The journal of physical chemistry letters, 2012-09, Vol.3 (18), p.2719-2723

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2012

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.