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Dissociative photoionization of methylbutenol: experimental and computational investigations
Received date: 2010-05-20
Revised date: 2010-06-10
Online published: 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)
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.
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]. Journal of University of Chinese Academy of Sciences, 2011 , 28(2) : 161 -168 . DOI: 10.7523/j.issn.2095-6134.2011.2.005
[1] SIDS initial assessment report for SIAM 4 . Ispra, Italy, UNEP Publications, 1995: 23-25.
[2] Baker B, Guenther A, Greenberg J,et al.Canopy fluxes of 2-methyl-3-buten-2-ol over a ponderosa pine forest by relaxed eddy accumulation: Field data and model comparison
[J]. Journal of Geophysical Research, 1999, 104: 26107-26114.
[3] Schade G W, Goldstein A H, Gray D W, et al. Canopy and leaf level 2-methyl-3-buten-2-ol fluxes from a ponderosa pine plantation
[J]. Atmospheric Environment, 2000, 34: 3535-3544.
[4] Chan W H, Galloway M M, Kwan A J, et al. Photooxidation of 2-Methyl-3-buten-2-ol (MBO) as a potential source of secondary organic aerosol
[J]. Environmental Science and Technology, 2009, 43: 4647-4652.
[5] Fantechi G, Jensen N R, Hjorth J, et al. Mechanistic studies of the atmospheric oxidation of methyl butenol by OH radicals, ozone and NO3 radicals
[J]. Atmospheric Environment, 1998, 32: 3547-3566.
[6] Atkinson R, Arey J. Gas-phase tropospheric chemistry of biogenic volatile organic compounds: a review
[J]. Atmospheric Environment, 2003, 37: 197-219.
[7] Carrasco N, Doussin J F, O’Connor M, et al. Simulation chamber studies of the atmospheric oxidation of 2-Methyl-3-Buten-2-ol: reaction with Hydroxyl Radicals and Ozone under a variety of conditions
[J]. Journal of Atmospheric Chemistry, 2007, 56: 33-55.
[8] Steiner A L, Tonse S, Cohen R C, et al. Biogenic 2-methyl-3-buten-2-ol increases regional ozone and HO<em>x sources
[J]. Geophysical Research Letters, 2007, 34:15806(1-6).
[9] Vajda J H, Harrison A G. Proton affinities of some olefinic carbonyl compounds and heats of formation of C<em>nH2n-1O+ ions
[J]. International Journal of Mass Spectrometry and Ion Physics, 1979, 30: 293-306.
[10] Zwinselman J J, Nibbering N M, Middlemiss N E, et al. A field Ionization kinetics and metastable ion study of the fragmentation of some pentenols
[J]. Journal of Geophysical Research, 1981, 38: 163-179.
[11] Rudich Y, Talukdar R, Burkholder J B, et al. Reaction of methylbutenol with Hydroxyl radical: mechanism and atmospheric implications
[J]. Journal of Physical Chemistry, 1995, 99: 12188-12194.
[12] Curtiss L A, Raghavachari K, Redfern P C, et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms
[J]. Journal of Chemical Physics, 1998, 109: 7764-7776.
[13] Baboul A G, Curtiss L A, Redfern P C, et al. Gaussian-3 theory using density functional geometries and zero-point energies
[J]. Journal of Chemical Physics, 1999, 110: 7650-7657.
[14] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 03, Revision C.01 . .http://www.psc.edu/general/software/packages/gaussian/G03C01_release_notes.html. Gaussian: Wallingford,CT, 2004.
[15] Wang S S, Kong R H, Shan X B, et al. Performance of the atomic and molecular physics beamline at the National Synchrotron Radiation Laboratory
[J]. Journal of Synchrotron Radiation, 2006, 13: 415-420.
[16] Kong R H, Shan X B, Wang S S, et al. Experimental and theoretical study of Ne…CO cluster
[J]. Journal of Electron Spectroscopy and Related Phenomena, 2007, 160: 49-53.
[17] Levy M, Yang W, Parr R G. A new functional with homogeneous coordinate scaling in density functional theory
[J]. Journal of Chemical Physics, 1985, 83: 2334-2336.
[18] Kohn W, Becke A D, Parr R G. Density functional theory of electronic structure
[J].Journal of Physical Chemistry, 1996, 100: 12974-12980.
[19] Chiang S Y, Bahou M, Sankaran K, et al. Dissociative photoionization of CH2Cl2 and enthalpy of formation of CHCl+: experiments and calculations
[J]. Journal of Chemical Physics, 2003, 62: 118-125.
[20] Wang Z Y, Hao L Q, Zhou S K, et al. VUV dissociative photoionization of CHF2Cl
[J]. Journal of Molecular Structure, 2007, 826: 192-197.
[21] NIST. 3-Buten-2-01,2-methyl-. .http://webbook.nist.gov/cgi/cbook.cgi?ID=C115184&Units=SI&Mask=2A0.
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