title: Photoionization and dissociation of the monoterpene limonene: mass spectrometric and computational investigation.
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.
authors: National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China.
authors: Wenzheng
authors: W
authors: Fang
authors: Lei
authors: L
authors: Gong
authors: Xiaobin
authors: X
authors: Shan
authors: Yujie
authors: Y
authors: Zhao
authors: Fuyi
authors: F
authors: Liu
authors: Zhenya
authors: Z
authors: Wang
authors: Liusi
authors: L
authors: Sheng
mesh_terms: D053138:Cyclohexenes / Q000737:chemistry* / Q000528:radiation effects; D007477:Ions / Q000737:chemistry; D000077222:Limonene; D013058:Mass Spectrometry / Q000379:methods*; D008958:Models, Molecular; D055668:Photochemical Processes; D017356:Synchrotrons; D013729:Terpenes / Q000737:chemistry* / Q000528:radiation effects; D014466:Ultraviolet Rays; D014618:Vacuum
chemical_list: D053138:Cyclohexenes; D007477:Ions; D013729:Terpenes; D000077222:Limonene