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Experimental and Theoretical Study on Dissociative Photoionization of Cyclopentanone
Zhao-hui Li, Ye-peng Yu, Xuan Lin, Jun Chen, Hang Zhang, Yan-bo Li, Huan-huan Wang, Qing-hui Meng, Rui-rui Sun, 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 dissociative photoionization of cyclopentanone was investigated by means of a reflectron time-of-flight mass spectrometer (RTOF-MS) with tunable vacuum ultraviolet synchrotron radiation in the photon energy range of 9.0-15.5 eV. The photoionization efficiency (PIE) curves for molecular ion and fragment ions were measured. The ionization energy of cyclopentanone was determined to be 9.23±0.03 eV. Fragment ions from the dissociative photoionization of cyclopentanone were identified as C5H7O+,C4H5O+,C4H8+,C3H3O+,C4H6+,C2H4O+,C3H6+,C3H5+,C3H4+,C3H3+,C2H5+, C2H4+. With the aid of the ab initio calculations at the ωB97X-D/6-31+G(d,p) level of theory, the dissociative mechanisms of C5H8O+ are proposed. Ring opening and hydrogen migrations are the predominant processes in most of the fragmentation pathways of cyclopentanone.
Key words:  Cyclopentanone, Synchrotron radiation, Photoionization and dissociation, ab initio calculations
FundProject:
环戊酮光电离解离的实验和理论研究
李照辉, 余业鹏, 林烜, 陈军, 张航, 李淹博, 王欢欢, 孟庆慧, 孙瑞瑞, 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:
本文介绍了真空紫外光电离质谱结合理论计算研究环戊酮单分子的光电离解离过程. 在9.0∽15.5 eV能量范围内,测量了环戊酮离子及其碎片离子的光电离效率曲线. 通过光电离效率曲线,将环戊酮分子的电离能确定为9.23±0.03 eV,并确认碎片离子为:C5H7O+,C4H5O+,C4H8+,C3H3O+,C4H6+,C2H4O+,C3H6+,C3H5+,C3H4+,C3H3+,C2H5+, C2H4+. 利用量子化学计算方法,在ωB97X-D/6-31+G(d,p)理论水平基础上,提出了C5H8O+的解离机制. 通过对环戊酮解离路径的分析,发现开环和氢迁移过程为环戊酮离子解离的主要路径.
关键词:  环戊酮,同步辐射,光电离解离,从头算
DOI:10.1063/1674-0068/31/cjcp1804084
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