物理化学学报 >> 1991, Vol. 7 >> Issue (04): 420-424.doi: 10.3866/PKU.WHXB19910409

研究论文 上一篇    下一篇

气相CH5O+离子的研究碰撞诱导解离谱及量子化学计算

郭纯孝; 侯冬岩; 刘淑莹   

  1. 吉林大学化学系,长春 130023;中国科学院长春应用化学研究所
  • 收稿日期:1990-04-16 修回日期:1990-09-24 发布日期:1991-08-15
  • 通讯作者: 郭纯孝

A Study on CH5O+ Ions in Gas Phase CID Experiment and Quantum Chemistry Calculation

Guo Chun-Xiao; Hou Dong-Yan; Liu Shu-Ying   

  1. Department of Chemistry Jilin University, Changchun 130023; Changchun Institute of Applied Chemistry, Chinese Academia of Sciences
  • Received:1990-04-16 Revised:1990-09-24 Published:1991-08-15
  • Contact: Guo Chun-Xiao

摘要: 用碰撞诱导解离谱(CID)和MNDO半经验计算方法研究了由两种方式(甲醇质子化以及CH_3~+与H_2O缔合)生成CH_5O~+离子的结构。结果表明两者具有相同结构即CH_3OH_2~+。理论计算和实验测定CH_3OH_2~+脱氢反应的动能释放吻合得很好, 并讨论了该反应的过渡态。

关键词: CH5O+, CID, MNDO

Abstract: The structures of CH_5O~+ from two different reactions which are protonation of CH_3OH and association of CH_3~+ with water were studied by means of CID experiment and MNDO semiempirical calculation The results showed that the CH_5O~+ ions produced from the above two pathways possess the same structure,CH_3OH_2~+.The value of kinetic energy release for the metastable decomposition CH_3OH_2~+→CH_2OH~++H_2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.

Key words: CH5O+, CID, MNDO