イワクラ イズミ   Iwakura Izumi
  岩倉 いずみ
   所属   神奈川大学  工学部 化学教室
    神奈川大学大学院  工学研究科 工学専攻(応用化学領域)
   職種   教授
言語種別 英語
発行・発表の年月 2013/02
形態種別 学術雑誌
査読 査読あり
標題 The Reaction Mechanism of Claisen Rearrangement obtained by Transition State Spectroscopy and Single Direct-Dynamics Trajectory
執筆形態 共著
掲載誌名 Molecules
掲載区分国外
巻・号・頁 18(2),pp.1995-2004
著者・共著者 Izumi Iwakura, Yu Kaneko, Shigehiko Hayashi, Atsushi Yabushita, Takayoshi Kobayashi
概要 Chemical bond breaking and formation during chemical reactions can be observed using "transition state spectroscopy". Comparing the measurement result of the transition state spectroscopy with the simulation result of single direct-dynamics trajectory, we have elucidated the reaction dynamics of Claisen rearrangement of allyl vinyl ether. Observed the reaction of the neat sample liquid, we have estimated the time constants of transformation from straight-chain structure to aromatic-like six-membered ring structure forming the C¹-C⁶ bond. The result clarifies that the reaction proceeds via three steps taking longer time than expected from the gas phase calculation. This finding provides new hypothesis and discussions, helping the development of the field of reaction mechanism analysis.