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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

Data compiled as indicated in comments:
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
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Proton affinity (review)191.7kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity184.1kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.69 ± 0.10TDEqKebarle and Chowdhury, 1987B
1.10002ESCompton, Christophorou, et al., 1966B

Ionization energy determinations

IE (eV) Method Reference Comment
9.30PITraeger, McLouglin, et al., 1982LBLHLM
9.23 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.25 ± 0.03PIWatanabe, 1957RDSH
9.57 ± 0.05PEVerheijdt and Cerfontain, 1982Vertical value; LBLHLM
9.56PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.6PEVon Niessen, Bieri, et al., 1980Vertical value; LLK
9.47PEKobayashi, 1978Vertical value; LLK
9.55PEMcGlynn and Meeks, 1975Vertical value; LLK
9.57PEKelder, Cerfontain, et al., 1974Vertical value; LLK
9.72PEArnett, Newkome, et al., 1974Vertical value; LLK
9.55PECowan, Gleiter, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+14.1C2H3O+COEIBurgers, Holmes, et al., 1983LBLHLM
C2H3O+10.0 ± 0.1CH3COEIBurgers, Holmes, et al., 1983LBLHLM
C2H3O+9.88C2H3OPITraeger, McLouglin, et al., 1982LBLHLM
C2H3O+9.88CH3COPIMurad and Inghram, 1964RDSH
C2H3CO+9.88 ± 0.19CH3COEIHolmes and Lossing, 1984LBLHLM


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]

Kebarle and Chowdhury, 1987
Kebarle, P.; Chowdhury, S., Electron affinities and electron transfer reactions, Chem. Rev., 1987, 87, 513. [all data]

Compton, Christophorou, et al., 1966
Compton, R.N.; Christophorou, L.G.; Hurst, G.S.; Reinhardt, P.W., Nondissociative Electron Capture in Complex Molecules and Negative Ion Lifetimes, J. Chem. Phys., 1966, 45, 12, 4634, https://doi.org/10.1063/1.1727547 . [all data]

Traeger, McLouglin, et al., 1982
Traeger, J.C.; McLouglin, R.G.; Nicholson, A.J.C., Heat of formation for acetyl cation in the gas phase, J. Am. Chem. Soc., 1982, 104, 5318. [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]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Verheijdt and Cerfontain, 1982
Verheijdt, P.L.; Cerfontain, H., Dipole moments, spectroscopy, and ground and excited state conformations of cycloalkane-1,2-diones, J. Chem. Soc. Perkin Trans. 2, 1982, 1541. [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]

Von Niessen, Bieri, et al., 1980
Von Niessen, W.; Bieri, G.; Asbrink, L., 30.4 nm He(II) photoelectron spectra of organic molecules. Part III. Oxo-compounds (C,H,O), J. Electron Spectrosc. Relat. Phenom., 1980, 21, 175. [all data]

Kobayashi, 1978
Kobayashi, T., A new rule for photoelectron angular distributions of molecules, Phys. Lett. A, 1978, 69, 31. [all data]

McGlynn and Meeks, 1975
McGlynn, S.P.; Meeks, J.L., Photoelectron spectra of carbonyls: Acetaldehyde, acetamide, biacetyl, pyruvic acid, methyl pyruvate and vamide, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 269. [all data]

Kelder, Cerfontain, et al., 1974
Kelder, J.; Cerfontain, H.; Higginson, B.R.; Lloyd, D.R., Photoelectron and ultraviolet absorption spectra of cyclopropyl conjugated 1,2-diketones, Tetrahedron Lett., 1974, 739. [all data]

Arnett, Newkome, et al., 1974
Arnett, J.F.; Newkome, G.; Mattice, W.L.; McGlynn, S.P., Excited electronic states of the «alpha»-dicarbonyls, J. Am. Chem. Soc., 1974, 96, 4385. [all data]

Cowan, Gleiter, et al., 1971
Cowan, D.O.; Gleiter, R.; Hashmall, J.A.; Heilbronner, E.; Hornung, V., Interaction between the orbitals of lone pair electrons in dicarbonyl compounds, Angew. Chem. Int. Ed. Engl., 1971, 10, 401. [all data]

Burgers, Holmes, et al., 1983
Burgers, P.C.; Holmes, J.L.; Szulejko, J.E.; Mommers, A.A.; Terlouw, J.K., The gas phase ion chemistry of the acetyl cation and isomeric [C2H3O]+ ions. On the structure of the [C2H3O]+ daughter ions generated from the enol of acetone radical cation, Org. Mass Spectrom., 1983, 18, 254. [all data]

Murad and Inghram, 1964
Murad, E.; Inghram, M.G., Thermodynamic properties of the acetyl radical and bond dissociation energies in aliphatic carbonyl compounds, J. Chem. Phys., 1964, 41, 404. [all data]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]


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