Molecular design for efficient singlet fission

Carbene derived diradicaloids – building blocks for singlet fission?

“…Additionally, intermolecular interactions for this bimolecular process (electronic coupling) as well as molecular vibrations, which are associated with relaxation processes (vibronic coupling) are important. 54 Evidently, the stability of the excited states and the extinction coefficient are as well significant for light harvesting purposes. Another (computational) interpretive tool for the estimation of diradicaloid character, which relies on the fractional occupation number weighted electron density ( N FOD ), was recently introduced by Grimme.…”

Influence of the heavy-atom effect on singlet fission: a study of platinum-bridged pentacene dimers

“…30,31 In noncoherent SF, the CTmediated and direct mechanisms both contribute to the formation of the 1 (T 1 T 1 ) states and an interplay of energetics and electronic coupling determines which mechanism dominates. 32 This interplay, however, is still poorly understood and is subject to considerable debate. Some pentacene dimers, for example, have been reported to undergo the CT-mediated mechanism, while others proceed via the direct mechanism.…”

Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks

“…It has been clarified by a series of theoretical studies that the possession of non-negligible diradical character and the lack of tetraradical character are the underlying reasons for a molecule to satisfy the two inequalities, respectively. [29][30][31][32][33] Stable molecules, either isolated in reality or optimized in silico, rarely possess significant tetraradical character. Therefore, it would be relatively easier to satisfy Eq.…”