ArticleNature communications2023
Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations.
Article in Nature communications, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Exploring Molecular Equilibrium Geometries in Static and Quantized Fields.Journal of chemical theory and computation · 2025Article
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory.Journal of chemical theory and computation · 2025Article
- Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo-Selectivities in a Diels-Alder Reaction.The journal of physical chemistry. A · 2025Article
- Strong Coupling to Circularly Polarized Photons: Toward Cavity-Induced Enantioselectivity.The journal of physical chemistry letters · 2024Article
- Do Molecular Geometries Change Under Vibrational Strong Coupling?The journal of physical chemistry letters · 2024Article
- Cavity Quantum Electrodynamics EnablesJournal of the American Chemical Society · 2024Article
- Ab Initio Vibro-Polaritonic Spectra in Strongly Coupled Cavity-Molecule Systems.Journal of chemical theory and computation · 2023Article
- Cavity-Modified Chemiluminescent Reaction of Dioxetane.The journal of physical chemistry. A · 2023Article
- Polaritonic Chemistry: Hindering and Easing Ground State Polyenic Isomerization via Breakdown of σ-π Separation.The journal of physical chemistry letters · 2023Article
- Theory for Cavity-Modified Ground-State Reactivities via Electron-Photon Interactions.The journal of physical chemistry. A · 2023Article
- Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations.Nature communications · 2023Article
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Authors and funding
3 authors.
Funding
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Abstract
Achieving control over chemical reaction's rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. Strong light-matter interaction in optical or nanoplasmonic cavities might provide the knob to reach such control. In this work, we demonstrate the catalytic and selectivity control of an optical cavity for two selected Diels-Alder cycloaddition reactions using the quantum electrodynamics coupled cluster (QED-CC) method. Herein, we find that by changing the molecular orientation with respect to the polarization of the cavity mode the reactions can be significantly inhibited or selectively enhanced to produce major endo or exo products on demand. This work highlights the potential of utilizing quantum vacuum fluctuations of an optical cavity to modulate the rate of Diels-Alder cycloaddition reactions and to achieve stereoselectivity in a practical and non-intrusive way. We expect that the present findings will be applicable to a larger set of relevant reactions, including the click chemical reactions.
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