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|
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