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1,4-二氧六环的真空紫外同步辐射光解离电离研究
王明,陈军,费维飞,李照辉,余业鹏,林烜,单晓斌,刘付轶*,盛六四
作者单位E-mail
王明 中国科学技术大学国家辐射实验室, 合肥 230029  
陈军 中国科学技术大学国家辐射实验室, 合肥 230029  
费维飞 中国科学技术大学国家辐射实验室, 合肥 230029  
李照辉 中国科学技术大学国家辐射实验室, 合肥 230029  
余业鹏 中国科学技术大学国家辐射实验室, 合肥 230029  
林烜 中国科学技术大学国家辐射实验室, 合肥 230029  
单晓斌 中国科学技术大学国家辐射实验室, 合肥 230029  
刘付轶* 中国科学技术大学国家辐射实验室, 合肥 230029 fyliu@ustc.edu.cn 
盛六四 中国科学技术大学国家辐射实验室, 合肥 230029  
摘要:
关键词:  
DOI:10.1063/1674-0068/30/cjcp1704068
分类号:
基金项目:This work was supported by the National Natural Science Foundation of China (No.91544105,No.U1532137,No.11575178,and No.U1232209).
Dissociative Photoionization of 1,4-Dioxane with Tunable VUV Synchrotron Radiation
Ming Wang,Jun Chen,Wei-fei Fei,Zhao-hui Li,Ye-peng Yu,Xuan Lin,Xiao-bin Shan,Fu-yi Liu*,Liu-si Sheng
Abstract:
The photoionization and photodissociation of 1,4-dioxane have been investigated with a reflectron time-of-flight photoionization mass spectrometry and a tunable vacuum ultraviolet 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+ was determined from their photoionization efficiency 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 1,4-dioxane.
Key words:  1,4-Dioxane  VUV photoionization mass spectra  Appearance energy  Dissociation channel  G3B3