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標題: Fragmentations of hydroxymethyl radical cation: An ab initio study
作者: Mai, F.D.
Lu, H.F.
Li, F.Y.
Lin, S.H.
關鍵字: hydroxymethyl cation;conformation;fragmentation;kinetic-energy release;dissociative ionization;hydrogen elimination;molecular-hydrogen;mass-spectrometry;ethanol;clusters;methanol;ions;photodissociation
Project: Journal of the Chinese Chemical Society
期刊/報告no:: Journal of the Chinese Chemical Society, Volume 54, Issue 2, Page(s) 285-292.
The probable fragmentation channels of hydroxymethyl radical cation were studied through the H- and H-2-abstraction and C-O bond breaking reactions including their related isomerization reactions. The energy barriers for hydroxymethyl cation undergoing isomerization reactions are generally higher than those undergoing the concerted 1,2-elimination reactions to generate CHO+ and H-2. The fragmentation reaction to form CHO+ and H-2 through the 1,2-elimination pathways is the major fragmentation channel for hydroxymethyl cation, consistent with the experimental observation. H abstraction from the hydroxyl group of CH2OH+ is more difficult than that from the methylene group. The feasible path to lose H is to generate CHOH2+ through hydrogen transfer reaction as the first step and then to undergo H-elimination to generate trans-CHOW. Among all the reactions found in this study, the OH-elimination to generate CH2+ has the highest energy barrier. Our calculation results indicate that the major signals contributed from the related species of hydroxymethyl cation found in the mass spectrum should be m/e 29, m/e 30.
ISSN: 0009-4536
Appears in Collections:化學系所

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