Dissociative photoionization of methylbutenol: experimental and computational investigations

doi:10.7523/j.issn.2095-6134.2011.2.005

›› 2011, Vol. 28 ›› Issue (2): 161-168.DOI: 10.7523/j.issn.2095-6134.2011.2.005

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Dissociative photoionization of methylbutenol: experimental and computational investigations

SUN Yue¹, ZHAO Yu-Jie¹, FANG Wen-Zheng¹, SUN Jin-Da¹, SHAN Xiao-Bin¹, LIU Fu-Yi¹, SHENG Liu-Si¹, WANG Zhen-Ya^1,2

1. National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China;
2. Laboratory of Environmental Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China

Received:2010-05-20 Revised:2010-06-10 Online:2011-03-15
Supported by:
Supported by the National Natural Science Foundation of China (10675112), 973 fund of Chinese Ministry of Science and Technology(2010CB934504), and the Knowledge Innovation Foundation of the Chinese Academy of Sciences(KJCX2-YW-N24)

Abstract

Abstract:

Vacuum ultraviolet (VUV) dissociative photoionization of methylbutenol (C₅H₁₀O) in 9.0~15.5 eV was investigated with photoionization mass spectrometry using synchrotron radiation (SR). The ionization energy of C₅H₁₀O and the appearance energies for the main fragment ions were determined with photoionization efficiency curves. The photodissociation mechanisms of methylbutenol were discussed based on comparison of our experimental results with those predicted by the quantum-chemical calculations. The dissociation channels may be divided into two types: the direct bond cleavage in C₅H₁₀O⁺ and the reactions involving transition states. Transition states and intermediates for C₄H⁺₅ and C₃H⁺₅ were determined, and the reaction barriers were in agreement with the experimental dissociation energies.

Key words: methylbutenol, photoionization and photodissociation, synchrotron radiation, G3B3 calculation

CLC Number:

O641

SUN Yue, ZHAO Yu-Jie, FANG Wen-Zheng, SUN Jin-Da, SHAN Xiao-Bin, LIU Fu-Yi, SHENG Liu-Si, WANG Zhen-Ya. Dissociative photoionization of methylbutenol: experimental and computational investigations[J]. , 2011, 28(2): 161-168.

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Dissociative photoionization of methylbutenol: experimental and computational investigations

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