物理化学学报 >> 1998, Vol. 14 >> Issue (05): 419-423.doi: 10.3866/PKU.WHXB19980507

研究论文 上一篇    下一篇

乙酰苯胺和对氨基苯乙酮单分子离子分解机理

赵邦蓉, 鲁崇贤, 叶学其   

  1. 北京化工大学应用化学系，北京 100029|中国科技大学研究生院，北京 100039
  • 收稿日期:1997-08-07 修回日期:1997-11-25 发布日期:1998-05-15
  • 通讯作者: 赵邦蓉

Study on Unimolecular lon Decomposition Reaction Machanism of Acetanilide and p-aminoacetophenone

Zhao Bang-Rong, Lu Chong-Xian, Ye Xue-Qi   

  1. Department of Applied Chemistry,Beijing University of Chemical Technology,Beijing 100029|Gradute School,Academia Sinica,Beijing 100039
  • Received:1997-08-07 Revised:1997-11-25 Published:1998-05-15
  • Contact: Zhao Bang-Rong

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摘要：

从实验和理论两方面对乙酰苯胶和对氨基苯乙酮单分子离子分解反应机理进行研究．在实验方面，采用质谱仪器的磁场／静电场联动扫描检测了两个化合物的亚稳峰，得到化合物在质谱中的分解途径．在理论方面，根据分子轨道理论，用3－21基组从头计算研究分解反应中的能量变化．获得了分解产物的总能量与前体离子的总能量之差△E，按照产物的稳定性和能量有利的原则，在竞争的分解反应中，△E最小的分解反应占优势．计算的结果与质谱实际分析的结果一致．

关键词: 单分子离子分解, 分子轨道理论, 从头计算, 质谱, 乙酰苯胺, 对氨基苯乙酮

Abstract:

The mechanism of unimolecular ion decomposition reaction of acetanilide and p-aminoasetophenone has been studied from both the experimental and the theoretical aspects. Experimentally metastable peaks were determined by lined scan of magnetic field and electrostatic field in mass spectrometer. Decomposition pathway of the two compounds in mass spectrometer was obtained theoretically, on the basis of molecular orbital theory, ab initio calculations with the3-2l basis sets hate been used to investigate the variations of energy in reactions. Total energy difference (△E) between parent ion and decomposition product was obtained by calculation. Ac-cording to the principle of the stability of product and of favourable energy, the reaction of least △E is dominat in the competitive decomposition reactions. Calculated result and that, of analysis by mass spectrometry are in agreement.

Key words:  Unimolecular ion decompositions, Molecular orbital theory, Ab initio calculation, Mass spectroscopy, Acetanilide, p-aminoacetophenone