Year: 2026
Type: article
Abstract: Spin-orbit, charge-transfer intersystem crossing (SOCT-ISC) allows for the efficient production of triplet excited states in donor-acceptor (DA) dyads without the involvement of heavy atoms, for use in a myriad of technologies. This process is commonly believed to proceed optimally when the donor and acceptor moieties are oriented under an orthogonal dihedral angle. Here, we challenge this idea through a theoretical study unveiling an orthogonal scenario where spin-orbit couplings (SOCs) are minimized. This is rationalized based on an analysis of the structure-imposed symmetry properties of the involved singlet and triplet states. Notably, in this scenario, finite SOCs demand oblique orientation angles, which in turn requires molecular chirality, suggesting chirality to be a prerequisite for activating the associated SOCT-ISC pathways.
Institution: Northwestern University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
Funder: Energy Frontier Research Centers
Award: G810510296
OpenAlex ID: W7166730458