Fragmentations of hydroxymethyl radical cation: An ab initio study

Fu D. Mai, Hsiu Feng Lu, Feng Y. Li, Sheng Hsien Lin

研究成果: 雜誌貢獻文章同行評審


The probable fragmentation channels of hydroxymethyl radical cation were studied through the Hand H2-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 H2. The fragmentation reaction to form CHO + and H2 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 CH 2OH+ 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-CHOH+. 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.

頁(從 - 到)285-292
期刊Journal of the Chinese Chemical Society
出版狀態已發佈 - 2007

ASJC Scopus subject areas

  • 化學 (全部)


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