標題: | An integrated experimental and theoretical reaction path search: analyses of the multistage reaction of an ionized diethylether dimer involving isomerization, proton transfer, and dissociation |
作者: | Matsuda, Yoshiyuki Xie, Min Fujii, Asuka 應用化學系 應用化學系分子科學碩博班 Department of Applied Chemistry Institute of Molecular science |
公開日期: | 7-六月-2018 |
摘要: | An ionization-induced multistage reaction of an ionized diethylether (DEE) dimer involving isomerization, proton transfer, and dissociation is investigated by combining infrared (IR) spectroscopy, tandem mass spectrometry, and a theoretical reaction path search. The vertically-ionized DEE dimer isomerizes to a hydrogen-bonded cluster of protonated DEE and the [DEE-H] radical through barrierless intermolecular proton transfer from the CH bond of the ionized moiety. This isomerization process is confirmed by IR spectroscopy and the theoretical reaction path search. The multiple dissociation pathways following the isomerization are analyzed by tandem mass spectrometry. The isomerized cluster dissociates stepwise into a [protonated DEE-acetaldehyde (AA)] cluster, protonated DEE, and protonated AA. The structure of the fragment ion is also analyzed by IR spectroscopy. The reaction map of the multistage processes is revealed through a harmony of these experimental and theoretical methods. |
URI: | http://dx.doi.org/10.1039/c7cp08566d http://hdl.handle.net/11536/145083 |
ISSN: | 1463-9076 |
DOI: | 10.1039/c7cp08566d |
期刊: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Volume: | 20 |
起始頁: | 14331 |
結束頁: | 14338 |
顯示於類別: | 期刊論文 |