title: Diradical Character-Based Design for Singlet Fission of Bisanthene Derivatives: Aromatic-Ring Attachment and π-Plane Twisting.
abstract: We demonstrate a diradical character-based molecular design for singlet fission using polycyclic aromatic hydrocarbons, bisanthene derivatives. Two types of chemical modifications-aromatic-ring attachment and π-plane twisting-are examined in order to satisfy the energy level matching condition for singlet fission. Detailed analysis of the electronic structures of the model molecules using nucleus-independent chemical shift, molecular orbitals, and their energies has demonstrated the usefulness of the relationship between the resonance structure and aromaticity and that between nonplanarity of π-conjugated systems and reduction of orbital overlap for tuning the diradical character. This result provides a novel design guideline for polycyclic aromatic hydrocarbons toward efficient singlet fission.
authors.affiliation: Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University , Toyonaka, Osaka 560-8531, Japan.
authors.forename: Soichi
authors.initials: S
authors.lastname: Ito
authors.affiliation: Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University , Toyonaka, Osaka 560-8531, Japan.
authors.forename: Takanori
authors.initials: T
authors.lastname: Nagami
authors.affiliation: Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University , Toyonaka, Osaka 560-8531, Japan.|Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University , Toyonaka, Osaka 560-8531, Japan.
authors.forename: Masayoshi
authors.initials: M
authors.lastname: Nakano