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Photoionization and dissociation study of 2-methyl-2-propen-1-ol: Experimental and theoretical insights
Liu Fu-yi
Author NameAffiliationE-mail
Liu Fu-yi National Synchrotron Radiation Lab., USTC fyliu@ustc.edu.cn 
Abstract:
The photoionization and dissociation of 2-methyl-2-propen-1-ol (MPO) have been investigated by using molecular beam experimental apparatus with tunable vacuum ultraviolet synchrotron radiation in the photon energy region of 8.0 -15.5 eV. The photoionization efficiency (PIE) curves for molecule ion and fragment ions: C4H8O+, C4H7O+, C3H5O+, C4H7+, C4H6+, C4H5+, C2H4O+, C2H3O+, C3H6+,C3H5+, C3H3+, CH3O+, CHO+ have been measured, and the ionization energy (IE) and the appearance energies (AEs) of the fragment ions have been obtained. The optimized structures for the parent molecule, transition states and intermediates related to dissociative photoionization processes are characterized using the B3LYP method with basic set of 6-31+G(d,p). With combination of theoretical and experimental results, the dissociative photoionization pathways of 2-methyl-2-propen-1-ol are proposed. Hydrogen migrations within the molecule are the dominant processes in most of the fragmentation pathways of MPO.
Key words:  2-methyl-2-propen-1-ol  synchrotron radiation  photoionization  vacuum ultraviolet  mass spectrometry
FundProject:
2-甲基-2-丙烯-1-醇的光电离解离研究
刘付轶
摘要:
利用可调谐真空紫外同步辐射在8.0-15.5 eV的光子能量范围内,用分子束实验装置研究了2-甲基-2-丙烯-1-醇(MPO)的光电离解离。已经测量出母体离子和碎片离子:C4H8O+、C4H7O+、C3H5O+、C4H7+、C4H6+、C4H5+、C2H4O+、C2H3O+、C3H6+、C3H5+、C3H3+、CH3O+ 和CHO+的光电离效率(PIE)曲线,并且获得了母体电离能和碎片离子的出现势。在B3LYP / 6-31 + g(d,p)理论水平上计算了光电离过程中母体分子,过渡态和中间体的稳定结构。采用耦合簇方法CCSD(T)/ cc-pVTZ用于计算零点能量得到母体电离能和碎片离子的出现势。通过实验和理论研究,我们提出了2-甲基-2-丙烯-1-醇的光解离路径,其中分子内氢转移是大部分解离途径中的主要过程。
关键词:  2-甲基-2-丙烯-1-醇  同步辐射  光电离  真空紫外线  质谱
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