Photoionization and dissociation of the monoterpene limonene: mass spectrometric and computational investigation |
| |
Authors: | Fang Wenzheng Gong Lei Shan Xiaobin Zhao Yujie Liu Fuyi Wang Zhenya Sheng Liusi |
| |
Affiliation: | National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China. |
| |
Abstract: | 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. |
| |
Keywords: | limonene VUV photoionization mass spectra synchrotron radiation isomerization theoretical calculation |
本文献已被 PubMed 等数据库收录! |