甲基环己烷在9<inline-formula><tex-math id="M2">\begin{document}$ \sim $\end{document}</tex-math></inline-formula>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

doi:10.1063/1674-0068/cjcp1905095

Investigation of Vacuum Ultraviolet Photoionization of Methylcyclohexane in Energy Region of 9$ - $15.5 eV

doi: 10.1063/1674-0068/cjcp1905095

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Corresponding author: Fu-yi Liu.E-mail: fyliu@ustc.edu.cn

摘要

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C$ _7 $H$ _{14} $$ ^+ $和碎片离子C$ _7 $H$ _{13} $$ ^+ $, C$ _6 $H$ _{11} $$ ^+ $, C$ _6 $H$ _{10} $$ ^+ $, C$ _5 $H$ _{10} $$ ^+ $, C$ _5 $H$ _{9} $$ ^+ $, C$ _4 $H$ _{8}^+ $, C$ _4 $H$ _{7} $$ ^+ $和C$ _3 $H$ _{5} $$ ^+ $的光电离效率曲线.测定甲基环己烷的电离能为9.80$ \pm $ 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.
- 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
- Methylcyclohexane /
- Photoionization and photodissociation /
- Synchrotron radiation source /
- Reflectron time-of-flight mass spectrometer

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Figure 1. Photoionization mass spectra of MCH at different energies of 10.0, 12.5, and 15.5 eV, respectively

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Figure 2. Normalized PIE curves of the parent ion and major fragment ions in the dissociative photoionization of MCH.

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Figure 3. Geometric constructions of (a) the neutral MCH and (b) the ionized parent molecule.

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Figure 4. Formation pathways of C₇H₁₃⁺ and C₆H₁₁⁺ calculated at the B3LYP/6-31G(d) level.

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Figure 5. Formation pathway of C₆H₁₀⁺ calculated at the B3LYP/6-31G(d) level.

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Figure 6. Formation pathway of C₅H₁₀⁺ calculated at the B3LYP/6-31G(d) level.

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Figure 7. Formation pathway of C₅H₉⁺ calculated at the B3LYP/6-31G(d) level.

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Table Ⅰ. Theoretical and experimental values of ionization energy and appearance energies for main fragment ions from the dissociative photoionization of MCH.

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