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How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling

Antonio J Garzón-Ramírez1, Connor K Terry Weatherly1, Kyle T Kairys1

  • 1Department of Chemistry, Institute for Quantum Information Research and Engineering, and Center for Molecular Quantum Transduction, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States.

The Journal of Physical Chemistry Letters
|June 30, 2026
PubMed
Summary

This study challenges the orthogonal orientation assumption for efficient spin-orbit, charge-transfer intersystem crossing (SOCT-ISC). We reveal that minimal spin-orbit couplings occur in orthogonal donor-acceptor dyads, necessitating molecular chirality for optimal SOCT-ISC pathways.

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