中国科学院大学学报2021，Vol.38Issue(2)：207-216,10.DOI:10.7523/j.issn.2095-6134.2021.02.007
巴豆酸甲酯的光电离实验与理论研究
Dissociative photoionization of methyl crotonate:experimental and theoretical insights
摘要
Abstract
The photoionization and dissociation of methyl crotonate have been studied by tunable vacuum ultraviolet synchrotron radiation coupled with time-of-flight mass spectrometer in the photon energy region 9.0-14.5 eV.The ionization energy of methyl crotonate and the appearance energies for major fragments C4H5O2+,C4H5O+,C4H4O+,C2H3O2+,C3H5+,and C2H5+ are determined to be 10.11,10.73,10.88,12.2,11.93(12.77),and 12.44eV,respectively,according to the photoionization efficiency curves.Based on the experimental AEs and energies predicted by ab initio G3B3 calculations,possible formation channels for the major fragments C4H5O2 + CH3,C4H5O + +CH3O,C4H4O++CH4O,C2H3O2++C3Hs,C3H5++C2H3O2(CO+CH3O),and C2H5++C3H3O2 are proposed.Transition states and intermediates involved in the dissociation channels are also located.The majority of the proposed channels occur through isomerization processes prior to dissociations.Hydrogen shift and ring closing/opening are found to be the dominant processes during photoionization and dissociation of methyl crotonate.关键词
巴豆酸甲酯/同步辐射/质谱法/光解离/G3B3计算Key words
methyl crotonate/synchrotron radiation/mass spectrometry/dissociative photoionization/G3B3 calculations分类
化学化工引用本文复制引用
孙瑞瑞,李淹博,陈军,孟庆慧,王欢欢,张航,单晓斌,刘付轶,盛六四..巴豆酸甲酯的光电离实验与理论研究[J].中国科学院大学学报,2021,38(2):207-216,10.基金项目
Supported by the National Natural Science Foundation of China (11575178,41575126) （11575178,41575126）
