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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
Author NameAffiliationE-mail
Ming Wang National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Jun Chen National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Wei-fei Fei National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Zhao-hui Li National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Ye-peng Yu National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Xuan Lin National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Xiao-bin Shan National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Fu-yi Liu* National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China fyliu@ustc.edu.cn 
Liu-si Sheng National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
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
FundProject:This work was supported by the National Natural Science Foundation of China (No.91544105,No.U1532137,No.11575178,and No.U1232209).
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
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DOI:10.1063/1674-0068/30/cjcp1704068
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