Photoionization and dissociation of the monoterpene limonene: mass spectrometric and computational investigation.
Photoionization and dissociation of the monoterpene limonene: mass spectrometric and computational investigation.
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DOI：
10.1002/jms.2002
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发表时间：
2011-11
期刊：
影响因子：
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通讯作者：
W. Fang;L. Gong;Xiaobin Shan;Yujie Zhao;Fu-yi Liu;Zhenya Wang;Liu-si Sheng
中科院分区：
文献类型：
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作者：
W. Fang;L. Gong;Xiaobin Shan;Yujie Zhao;Fu-yi Liu;Zhenya Wang;Liu-si Sheng
使用可调谐真空紫外同步加速器辐射，研究了单萜柠檬烯的光电离，其范围为母体分子电离阈值至 15.5 eV。柠檬烯的绝热电离能由光电离效率谱得出，结果为 8.27 eV，而密度泛函理论计算得到的值为 8.08 eV (B3LYP/6-311++G)。通过实验观察和理论计算研究了母体分子离子的初级解离途径。大多数碎片通道是通过解离前的重排反应发生的。还确定了这些异构化过程的过渡结构和中间体。
The photoionization of the monoterpene limonene has been studied using tunable vacuum ultraviolet synchrotron radiation in the region from the threshold for ionization of the parent molecule up to 15.5 eV. The adiabatic ionization energy of limonene is derived from photoionization efficiency spectrum and found to be 8.27 eV, compared with the density functional theory calculations which yields a value of 8.08 eV (B3LYP/6-311++G). Primary dissociation pathways of the parent molecule ions are investigated by experimental observations and theoretical calculations. Most of the fragmentation channels occur via a rearrangement reaction prior to dissociation. Transition structures and intermediates for those isomerization processes are also determined.