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Experimental and theoretical study on the dissociative photoionization of cyclopentanone
Liu Fu-yi
Author NameAffiliationE-mail
Liu Fu-yi National Synchrotron Radiation Lab., USTC fyliu@ustc.edu.cn 
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+/C3H4O+, C3H3O+, C4H6+, C2H4O+, C3H6+, C3H5+, C3H4+, C3H3+, C2H5+ and 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:
Experimental and theoretical study on the dissociative photoionization of cyclopentanone
刘付轶
摘要:
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+/C3H4O+, C3H3O+, C4H6+, C2H4O+, C3H6+, C3H5+, C3H4+, C3H3+, C2H5+ and 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.
关键词:  Cyclopentanone  Synchrotron radiation  Photoionization and dissociation  ab initio calculations
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