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Investigation of vacuum ultraviolet photoionization of methylcyclohexane in the energy region of 9 - 15.5 eV
刘付轶
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刘付轶 中国科学技术大学 国家同步辐射实验室 fyliu@ustc.edu.cn 
摘要:
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 are the foremost processes in fragmentation pathways of methylcyclohexane.
关键词:  Methylcyclohexane, Photoionization and photodissociation, Synchrotron radiation source, RTOF-MS
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Investigation of vacuum ultraviolet photoionization of methylcyclohexane in the energy region of 9 - 15.5 eV
Liu Fu-yi
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 are the foremost processes in fragmentation pathways of methylcyclohexane.
Key words:  Methylcyclohexane, Photoionization and photodissociation, Synchrotron radiation source, RTOF-MS