ArticleAngewandte Chemie (International ed. in English)2022
Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes.
Article in Angewandte Chemie (International ed. in English), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-Platform.Journal of computational chemistry · 2025Article
- Nonadiabatic Tunneling in Chemical Reactions.The journal of physical chemistry letters · 2024Review
- Heavy-atom tunnelling in singlet oxygen deactivation predicted by instanton theory with branch-point singularities.Nature communications · 2024Article
- Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping.The journal of physical chemistry letters · 2024Article
- Competing quantum effects in heavy-atom tunnelling through conical intersections.Chemical science · 2023Article
- Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands.Journal of the American Chemical Society · 2023Article
- Simultaneous Tunneling Control in Conformer-Specific Reactions.Journal of the American Chemical Society · 2022Article
- Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes.Angewandte Chemie (International ed. in English) · 2022Article
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Authors and funding
2 authors.
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Abstract
We simulate two recent matrix-isolation experiments at cryogenic temperatures, in which a nitrene undergoes spin crossover from its triplet state to a singlet state via quantum tunnelling. We detail the failure of the commonly applied weak-coupling method (based on a linear approximation of the potentials) in describing these deep-tunnelling reactions. The more rigorous approach of semiclassical golden-rule instanton theory in conjunction with double-hybrid density-functional theory and multireference perturbation theory does, however, provide rate constants and kinetic isotope effects in good agreement with experiment. In addition, these calculations locate the optimal tunnelling pathways, which provide a molecular picture of the reaction mechanism. The reactions involve substantial heavy-atom quantum tunnelling of carbon, nitrogen and oxygen atoms, which unexpectedly even continues to play a role at room temperature.
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