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甲基环己烷在9∽15.5 eV能量区的真空紫外光电离研究
张 航, 李淹博, 朱 龙, 陈 军, 余业鹏, 李照辉, 林 烜, 单晓斌, 刘付轶*, 盛六四
中国科学技术大学国家同步辐射实验室,合肥 230029
摘要:
利用具有同步辐射源的反射式飞行时间质谱仪,研究甲基环己烷的真空紫外光电离和光解离. 观测到母体离子C7H14+和碎片离子C7H13+,C6H11+,C6H10+,C5H10+,C5H9+,C4H8+,C4H7+和C3H5+的光电离效率曲线. 测定甲基环己烷的电离能为9.80±0.03 eV,通过光电离效率曲线确定其碎片离子的出现势. 在B3LYP/6-31G(d)水平上对过渡态、中间体和产物离子的优化结构进行表征,并使用G3B3方法计算其能量. 提出主要碎片离子的形成通道. 分子内氢迁移和碳开环是甲基环己烷裂解途径中最重要的过程.
关键词:  甲基环己烷,光电离和光解离,同步辐射源,反射式飞行时间质谱
DOI:10.1063/1674-0068/cjcp1905095
分类号:
基金项目:
Investigation of Vacuum Ultraviolet Photoionization of Methylcyclohexane in Energy Region of 9-15.5 eV
Hang Zhang, Yan-bo Li, Long Zhu, Jun Chen, Ye-peng Yu, Zhao-hui Li, Xuan Lin, Xiao-bin Shan, Fu-yi Liu*, Liu-si Sheng
National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China
Abstract:
Vacuum ultraviolet (VUV) photoionization and photodissociation of methylcyclohexane have been studied utilizing a reflectron time-of-flight mass spectrometer (RTOF-MS) with synchrotron radiation source. Photoionization efficiency curves (PIEs) of molecule ion C7H14+ and fragment ions C7H13+,C6H11+,C6H10+,C5H10+,C5H9+,C4H8+,C4H7+ and C3H5+ were observed. The ionization energy of methylcyclohexane was measured to be (9.80±0.03) eV, and appearance energies of fragment ions were determined from the PIEs. Optimized structures of transitional states, intermediates and product ions were characterized at the B3LYP/6-31G(d) level and the energies were calculated using G3B3 method. Formation channels of dominating fragment ions were proposed. Intramolecular hydrogen migrations and carbon ring-opening were the foremost processes in fragmentation pathways of methylcyclohexane.
Key words:  Methylcyclohexane, Photoionization and photodissociation, Synchrotron radiation source, Reflectron time-of-flight mass spectrometer
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