引用本文:
郭纯孝, 侯冬岩, 刘淑莹. 气相CH5O+离子的研究碰撞诱导解离谱及量子化学计算[J]. 物理化学学报,
1991, 7(04): 420-424.
doi:
10.3866/PKU.WHXB19910409
Citation: Guo Chun-Xiao, Hou Dong-Yan, Liu Shu-Ying. A Study on CH5O+ Ions in Gas Phase CID Experiment and Quantum Chemistry Calculation[J]. Acta Physico-Chimica Sinica, 1991, 7(04): 420-424. doi: 10.3866/PKU.WHXB19910409
Citation: Guo Chun-Xiao, Hou Dong-Yan, Liu Shu-Ying. A Study on CH5O+ Ions in Gas Phase CID Experiment and Quantum Chemistry Calculation[J]. Acta Physico-Chimica Sinica, 1991, 7(04): 420-424. doi: 10.3866/PKU.WHXB19910409
气相CH5O+离子的研究碰撞诱导解离谱及量子化学计算
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。
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关键词:
- CH5O+; CID; MNDO
English
A Study on CH5O+ Ions in Gas Phase CID Experiment and Quantum Chemistry Calculation
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 od agreement with that from theoretical calculations. The transition state of above reaction were disscussed.
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Key words:
- CH5O+; CID; MNDO
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