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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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

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

Quantity Value Units Method Reference Comment
IE (evaluated)10. ± 0.1eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)848.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity816.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.93 ± 0.05EIBouchoux and Hoppilliard, 1981LLK
9.99 ± 0.05PEBaker, Betteridge, et al., 1970RDSH
10.20PEDaamen, Oskam, et al., 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
HCO+13.62?EIBouchoux and Hoppilliard, 1981LLK
CNO+12.24C2H3EIBouchoux and Hoppilliard, 1981LLK
C2H2N+13.34HCOEIBouchoux and Hoppilliard, 1981LLK
C2H3N+11.34 ± 0.05COEIBuschek, Holmes, et al., 1986LBLHLM
C2H3N+11.80COEIBouchoux and Hoppilliard, 1981LLK
C3H2NO+11.24HEIBouchoux and Hoppilliard, 1981LLK


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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Bouchoux and Hoppilliard, 1981
Bouchoux, G.; Hoppilliard, Y., Fragmentation mechanisms of isoxazole, Org. Mass Spectrom., 1981, 16, 459. [all data]

Baker, Betteridge, et al., 1970
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E., Application of photoelectron spectrometry to pesticide analysis. Photoelectron spectra of fivemembered heterocycles and related molecules, Anal. Chem., 1970, 42, 1064. [all data]

Daamen, Oskam, et al., 1979
Daamen, H.; Oskam, A.; Stufkens, D.J.; Waaijers, H.W., Bonding properties of group VIB metal pentacarbonyl azole complexes studied by electronic absorption, photoelectron, 13C NMR and vibrational spectroscopy, Inorg. Chim. Acta, 1979, 34, 253. [all data]

Buschek, Holmes, et al., 1986
Buschek, J.M.; Holmes, J.L.; Lossing, F.P., The mass spectrometric generation of neutral ethynamine HC«equiv»CNH2 and C2H3N isomers., Org. Mass Spectrom., 1986, 21, 729. [all data]


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