title: Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems.
abstract: We theoretically investigate the singlet fission in three types of covalently-linked systems, that is, ortho-, meta- and para-linked pentacene dimers, where these are shown to have significantly different singlet fission rates. Each molecule is composed of two chromophores (pentacenes), which are active sites for singlet fission, and covalent bridges linking them. We clarify the origin of the difference in the electronic couplings in these systems, which are found to well support a recent experimental observation. It is also found that the next-nearest-neighbor interaction is indispensable for intramolecular singlet fission in these systems. On the basis of these results, we present design principles for efficient intramolecular singlet fission in covalently-linked systems and demonstrate the performance by using several novel conjugated linkers.
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.
authors.forename: Masayoshi
authors.initials: M
authors.lastname: Nakano