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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)10.28 ± 0.10eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.37PITraeger, Hudson, et al., 1996T = 0K; LL
10.43ESTLuo and Pacey, 1992LL
10.22 ± 0.05EIHolmes and Lossing, 1991LL
10.28 ± 0.10EVALLias, 1982LBLHLM
10.18 ± 0.15EQMautner(Meot-Ner), Sieck, et al., 1981LLK
10.93PEKimura, Katsumata, et al., 1981LLK
10.2 ± 0.1PEBieri, Burger, et al., 1977LLK
10.50EQLias, Ausloos, et al., 1976LLK
10.36PEIkuta, Yoshihara, et al., 1973LLK
10.59 ± 0.05EIFlesch and Svec, 1973LLK
10.37PEDewar and Worley, 1969RDSH
10.35PIWatanabe, Nakayama, et al., 1962RDSH
10.9 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+11.02C2H6PITraeger, Hudson, et al., 1996T = 0K; LL
C3H6+10.99 ± 0.02C2H6PISteiner, Giese, et al., 1961RDSH
C3H7+11.13C2H5PITraeger, Hudson, et al., 1996T = 0K; LL
C3H7+11.11 ± 0.05C2H5PISteiner, Giese, et al., 1961RDSH
C4H8+11.05CH4PITraeger, Hudson, et al., 1996T = 0K; LL
C4H8+11.00CH4EIWolkoff and Holmes, 1978LLK
C4H8+10.93 ± 0.03CH4PISteiner, Giese, et al., 1961RDSH
C4H9+11.10CH3PITraeger, Hudson, et al., 1996T = 0K; LL
C4H9+11.0 ± 0.1CH3EIBurgers and Holmes, 1982LBLHLM
C4H9+10.98 ± 0.05CH3EILossing and Semeluk, 1970RDSH
C4H9+11.06 ± 0.07CH3PISteiner, Giese, et al., 1961RDSH


Go To: Top, Gas phase ion energetics data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Traeger, Hudson, et al., 1996
Traeger, J.C.; Hudson, C.E.; McAdoo, D.J., A photoionization study of the ion-neutral complexes [CH3CH+CH3CH2CH3] and [CH3CH2CH+CH3CH3] in the gas phase: Formation, H-transfer and C-C bond formation between partners, and channeling of energy into dissociation, J. Am. Soc. Mass Spectrom., 1996, 7, 73. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [all data]

Lias, 1982
Lias, S.G., Thermochemical information from ion-molecule rate constants, Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]

Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P., Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects, J. Am. Chem. Soc., 1981, 103, 5342. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z., Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials, Int. J. Chem. Kinet., 1976, 8, 725. [all data]

Ikuta, Yoshihara, et al., 1973
Ikuta, S.; Yoshihara, K.; Shiokawa, T.; Jinno, M.; Yokoyama, Y.; Ikeda, S., Photoelectron spectroscopy of cyclohexane, cyclopentane, and some related compounds, Chem. Lett., 1973, 1237. [all data]

Flesch and Svec, 1973
Flesch, G.D.; Svec, H.J., Fragmentation reactions in the mass spectrometer for C2-C5 alkanes, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 1187. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G., Photoionization of alkanes. Dissociation of excited molecular ions, J. Chem. Phys., 1961, 34, 189. [all data]

Wolkoff and Holmes, 1978
Wolkoff, P.; Holmes, J.L., Fragmentations of alkane molecular ions, J. Am. Chem. Soc., 1978, 100, 7346. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Lossing and Semeluk, 1970
Lossing, F.P.; Semeluk, G.P., Free radicals by mass spectrometry. XLII.Ionization potentials and ionic heats of formation for C1-C4 alkyl radicals, Can. J. Chem., 1970, 48, 955. [all data]


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