引用本文:
【打印本页】   【HTML】   【下载PDF全文】   查看/发表评论  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 390次   下载 255 本文二维码信息
码上扫一扫!
分享到: 微信 更多
2-甲基-2-丙烯-1-醇的光电离解离研究
余业鹏, 李照辉, 林 烜, 陈 军, 张 航, 李淹博, 王欢欢, 孙瑞瑞, 孟庆慧, 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:
利用可调谐真空紫外同步辐射和分子束实验装置在8.0∽15.5 eV的光子能量范围内,研究2-甲基-2-丙烯-1-醇的光电离解离. 测出母体离子和碎片离子:C4H8O+、C4H7O+、C3H5O+、C4H7+、C4H6+、C4H5+、C2H4O+、C2H3O+、C3H6+、C3H5+、C3H3+、CH3O+和CHO+的光电离效率曲线,并获得母体分子的电离能和碎片离子的实验出现势. 在B3LYP/6-31+G(d,p)理论水平上,计算光电离过程中母体分子、过渡态和中间体的稳定结构. 采用CCSD(T)/cc-pVTZ 耦合簇方法计算零点能,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,提出2-甲基-2-丙烯-1-醇的光解离路径,分子内氢转移是其中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
DOI:10.1063/1674-0068/cjcp1805089
分类号:
基金项目:
Photoionization and Dissociation Study of 2-Methyl-2-propen-1-ol: Experimental and Theoretical Insights
Ye-peng Yu, Zhao-hui Li, Xuan Lin, Jun Chen, Hang Zhang, Yan-bo Li, Huang-huang Wang, Rui-rui Sun, Qing-hui Meng, Xiao-bin Shan, Fu-yi Liu*, Liu-si Sheng
National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China
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 stable species and the first order saddle points have been calculated on the CCSD(T)/cc-pvTZ//B3LYP/6-31+G(d,p) level. 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
附件