1 Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland

Publication date: Aug 11, 2021

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Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. In recent work, a fundamental trade-off between the main electronic ingredients required for iSF capable D–A coplanar copolymers was revealed. Still, further investigations are needed to understand these limitations and learn how to bypass them. In this work, we propose to induce torsion as an effective way to circumvent the limits of the coplanar approach. We disclose the potential of noncoplanar copolymers with inherently low triplet energies that encompass all the characteristics required for iSF beyond the limiting values associated with fully coplanar systems. Our findings shed some light on the electronic structure aspects of D–A copolymers for iSF and offer a new avenue for the rational design of novel promising candidates.

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