Consideration of spin-orbital coupling in olefin ozonolysis
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Possible S-T crossings along the olefin ozonolysis pathway were examined. Spin-orbital coupling inducing S-T transitions in the Criegee intermediate near the activation barrier were explained. The role of states with different symmetry and orbital characteristics (σσ and σπ) participating in S-T transitions during a chemical transformation was noted.
KeywordsPotential Energy Surface Ozonolysis Atomic Orbital Configurational Interaction Orbital Structure
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