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Dissociative photoionization of 1, 4-Dioxane with Tunable VUV Synchrotron Radiation
Liu Fu-yi
Author NameAffiliationE-mail
Liu Fu-yi National Synchrotron Radiation Lab., USTC fyliu@ustc.edu.cn 
Abstract:
利用真空紫外同步辐射光电离(能量范围为8.00-15.50 eV)技术结合反射飞行时间质谱仪研究了1,4-二氧六环的光电离和光解离过程。通过超声分子束条件下的光电离质谱测量获得了C4H8O2 , C4H7O2 , C3H6O , C3H5O , C2H5O , C2H4O , C2H3O , C3H5 , CH3O , C2H6 , C2H5 /CHO , C2H4 以及 CH3 的离子信号。由光电离效率曲线确定了1,4-二氧六环的电离能及各碎片离子的出现势。通过量化理论计算(G3B3)获得了与该分子解离过程相关的各反应物,过渡态,中间体及产物的结构和单点能。结合实验测量的离子出现势和理论预测值,获得了1,4-二氧六环的解离通道。研究结果表明分子内部的H转移在1,4-二氧六环的解离光电离过程中起主导作用。reactions as well as reactions involving intermediates and transition structures. The agreement between experimental and computational appearance energies or barriers ranges from fair to excellent.
Key words:  1, 4-dioxane  VUV photoionization mass spectra  Appearance energy  Dissociation channel  G3B3
FundProject:国家自然科学基金,高等学校博士学科点专项科研基金,其它
1,4-二氧六环的真空紫外同步辐射光解离电离研究
刘付轶
摘要:
The photoionization and photodissociation of 1,4-dioxane (DX) has been investigated with a reflectron time-of-?ight photoionization mass spectrometry (TOF-PIMS) and a tunable vacuum ultraviolet (VUV) synchrotron radiation in the energy region of 8.0-15.5 eV. Parent ion and fragment ions at m/z 88, 87, 58, 57, 45, 44, 43, 41, 31, 30, 29, 28 and 15 are detected under supersonic conditions. The ionization energy of DX as well as the appearance energies of its fragment ions C4H7O2 , C3H6O , C3H5O , C2H5O , C2H4O , C2H3O , C3H5 , CH3O , C2H6 , C2H5 /CHO , C2H4 and CH3 were determined from their photoionization efficiency (PIE) curves. The optimized structures for the neutrals, cations, transition states and intermediates related to photodissociation of DX are characterized at the B3LYP/6-31 G (d, p) level and their energies are obtained by G3B3 method. Possible dissociative channels of the DX are proposed based on comparison of experimental AE values and theoretical predicted ones. Intramolecular hydrogen migrations are found to be the dominant processes in most of the fragmentation pathways of DX.
关键词:  1,4-二氧六环  VUV光电离质谱  出现势  解离通道  G3B3
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