How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866911571096109056 |
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| author | Garzon-Ramirez, Antonio J. Weatherly, Connor K. Terry Kairys, Kyle T. Wasielewski, Michael R. Tempelaar, Roel |
| author_facet | Garzon-Ramirez, Antonio J. Weatherly, Connor K. Terry Kairys, Kyle T. Wasielewski, Michael R. Tempelaar, Roel |
| contents | 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 dihedral angle between donor and acceptor moieties is orthogonal. Here, we challenge this idea through a theoretical study unveiling a scenario where spin-orbit couplings (SOCs) are minimized under orthogonal conditions. This scenario 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 involved SOC pathways. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_28961 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling Garzon-Ramirez, Antonio J. Weatherly, Connor K. Terry Kairys, Kyle T. Wasielewski, Michael R. Tempelaar, Roel Chemical Physics 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 dihedral angle between donor and acceptor moieties is orthogonal. Here, we challenge this idea through a theoretical study unveiling a scenario where spin-orbit couplings (SOCs) are minimized under orthogonal conditions. This scenario 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 involved SOC pathways. |
| title | How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2603.28961 |