- 作者: 麥富德, 盧秀鳳, 李豐碩, ;林聖賢
- 作者服務機構: The Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei, Taiwan 106, R.O.C.
- 中文摘要: The probable fragmentation channels of hydroxymethyl radical cation were studied through the H- and 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 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-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.
- 英文摘要: --
- 中文關鍵字: Hydroxymethyl cation; Conformation; Fragmentation.
- 英文關鍵字: --