Multicomponent QM study on the reaction of HOSO + NO<sub>2</sub> with H<sub>2</sub>O: Nuclear quantum effect on structure and reaction energy profile

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  • Hideya Sugimoto
    Department of Chemistry and Biomolecular Science, Faculty of Engineering Gifu University Gifu Japan
  • Masanori Tachikawa
    Quantum Chemistry Division Graduate School of NanoBioScience, Yokohama City University Yokohama Japan
  • Taro Udagawa
    Department of Chemistry and Biomolecular Science, Faculty of Engineering Gifu University Gifu Japan

説明

<jats:title>Abstract</jats:title><jats:p>The hydrogen transfer reaction in the reaction of HOSO + NO<jats:sub>2</jats:sub> with and without H<jats:sub>2</jats:sub>O have been investigated using multicomponent quantum‐mechanics method, which can directly take nuclear quantum effect (NQE) of light nuclei into account. For the case of the reaction without H<jats:sub>2</jats:sub>O, our calculation reveals that the reaction leading to <jats:italic>trans</jats:italic>‐HONO is preferred. For the reaction with H<jats:sub>2</jats:sub>O, water‐non‐mediated and water‐mediated (hydrogen‐relay) hydrogen transfer mechanism are investigated. The NQE of hydrogen nucleus lowers the relative energy of the stationary point structures and reduces the activation barrier of the reactions. The largest stabilization is found in the transition state structure of the hydrogen‐relay type reaction. H/D isotope effects for the reactions are also analyzed. In particular, H/D isotope effect on the activation barrier is analyzed in detail with the aid of the active strain model.</jats:p>

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