物理化学学报 >> 2006, Vol. 22 >> Issue (08): 987-992.doi: 10.3866/PKU.WHXB20060816

研究论文 上一篇    下一篇

1-丙醇和2-丙醇的真空紫外光电离质谱研究

卫立夏;杨斌;王晶;黄超群;盛六四;齐飞   

  1. 中国科学技术大学国家同步辐射实验室
  • 收稿日期:2006-02-13 修回日期:2006-04-05 发布日期:2006-08-04
  • 通讯作者: 齐飞 E-mail:fqi@ustc.edu.cn

A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of 1- and 2-Propanol

WEI Li-Xia;YANG Bin;WANG Jing;HUANG Chao-Qun SHENG Liu-Si;QI Fei   

  1. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, P. R. China
  • Received:2006-02-13 Revised:2006-04-05 Published:2006-08-04
  • Contact: QI Fei E-mail:fqi@ustc.edu.cn

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摘要： 研究了在9.84 – 11.80 eV光子能量范围内1-丙醇和2-丙醇的光电离和离解光电离，测量了1-丙醇离解电离产生的碎片离子CH3CH2CH2OH+, CH3CH2CHOH+, CH2CH2OH+, CH3CH2CH2+, CH3CH=CH2+和CH2OH+及2-丙醇离解电离产生的碎片离子CH3CH(OH)CH3+, CH3C(OH)CH3+, CH3CHOH+, CH2=CHOH+, CH3CHCH3+和CH3CH=CH2+的光电离效率谱，得到了这些离子的出现势。结合从头算理论计算，给出了1-丙醇的碎片离子CH3CH2CHOH+, CH2CH2OH+, CH3CH2CH2+, CH3CH=CH2+, CH2OH+和2-丙醇的碎片离子CH3C(OH)CH3+, CH3CHOH+, CH2=CHOH+, CH3CHCH3+, CH3CH=CH2+等的解离通道和解离能。理论计算结果与实验结果符合得很好。

关键词: 真空紫外光电离, 1-丙醇, 2-丙醇, 解离通道

Abstract: The photoionization and dissociative photoionization of 1- and 2-propanol have been studied at the photon energy range of 9.84 - 11.80 eV. Photoionization efficiency spectra for ions CH3CH2CH2OH+, CH3CH2CHOH+, CH2CH2OH+, CH3CH2CH2+, CH3CH=CH2+, CH2OH+ from 1-propanol and CH3CH(OH)CH3+, CH3C(OH)CH3+, CH3CHOH+, CH2=CHOH+, CH3CHCH3+, CH3CH=CH2+ from 2-propanol have been measured. In addition, the energetics of the dissociative photoionization has been examined by ab initio Gaussian-3 (G3) calculations. The computational results are useful in establishing the dissociation channels near the ionization thresholds. With the help of G3 results, the dissociation channels for the formation of the fragment ions CH3CH2CHOH+, CH2CH2OH+, CH3CH2CH2+, CH3CH=CH2+, CH2OH+ from 1-propanol and CH3C(OH)CH3+, CH3CHOH+, CH2=CHOH+, CH3CHCH3+, CH3CH=CH2+ from 2-propanol have been established. The G3 results are in fair to excellent agreement with the experimental data.

Key words: VUV Photoionization, 1-Propanol, 2-Propanol, Dissociation Channels