2013年2月
The Reaction Mechanism of Claisen Rearrangement Obtained by Transition State Spectroscopy and Single Direct-Dynamics Trajectory
MOLECULES
- ,
- ,
- ,
- ,
- 巻
- 18
- 号
- 2
- 開始ページ
- 1995
- 終了ページ
- 2004
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.3390/molecules18021995
- 出版者・発行元
- MDPI AG
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 C-1-C-6 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.
- リンク情報
- ID情報
-
- DOI : 10.3390/molecules18021995
- ISSN : 1420-3049
- Web of Science ID : WOS:000315400600050