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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:
B - John E. Bartmess
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

View reactions leading to C3H6+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.86 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)179.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity172.6kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.90PITraeger, 1984LBLHLM
9.86EQLias and Buckley, 1984LBLHLM
10.60PEKimura, Katsumata, et al., 1981LLK
9.8 ± 0.1PEBieri, Burger, et al., 1977LLK
10.3 ± 0.1EIRothgery, Holt, et al., 1975LLK
9.91 ± 0.03PIKrassig, Reinke, et al., 1974LLK
≤9.93EILossing, 1972LLK
≤9.8PEBasch, Robin, et al., 1969RDSH
10.1CICermak, 1968RDSH
10.06 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
10.54PEPlemenkov, Villem, et al., 1981Vertical value; LLK
10.6 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2+19.3C2H4EIHaney and Franklin, 1968RDSH
C2H2+12.71 ± 0.06CH4PIKrassig, Reinke, et al., 1974LLK
C2H2+13.1CH4EIHaney and Franklin, 1968RDSH
C2H3+12.64 ± 0.05CH3PIKrassig, Reinke, et al., 1974LLK
C2H3+13.4CH3EIHaney and Franklin, 1968RDSH
C2H3+13.3 ± 0.2CH3EIHarrison and Tait, 1962RDSH
C3H+19.7 ± 0.52H2+HEIHarrison and Tait, 1962RDSH
C3H3+12.1 ± 0.1H2+H(-)PIKrassig, Reinke, et al., 1974LLK
C3H3+12.9 ± 0.1H2+HPIKrassig, Reinke, et al., 1974LLK
C3H3+13.7 ± 0.1H2+HEIHarrison and Tait, 1962RDSH
C3H4+11.64 ± 0.15H2PIKrassig, Reinke, et al., 1974LLK
C3H4+11.6 ± 0.1H2EIHarrison and Tait, 1962RDSH
C3H5+11.43HPITraeger, 1984LBLHLM
C3H5+11.47HPIButtrill, Williamson, et al., 1975LLK
C3H5+10.74 ± 0.09H(-)PIKrassig, Reinke, et al., 1974LLK
C3H5+11.44 ± 0.05HPIKrassig, Reinke, et al., 1974LLK
C3H5+11.49HEILossing, 1972LLK

De-protonation reactions

C3H5- + Hydrogen cation = Cyclopropane

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Δr410. ± 3.kcal/molAVGN/AAverage of 5 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr401. ± 3.kcal/molAVGN/AAverage of 3 out of 6 values; Individual data points


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, . [all data]

Traeger, 1984
Traeger, J.C., A study of the allyl cation thermochemistry by photoionization mass spectrometry, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 259. [all data]

Lias and Buckley, 1984
Lias, S.G.; Buckley, T.J., Structures and reactions of C3H6+ ions generated in cyclopropane, Int. J. Mass Spectrom. Ion Processes, 1984, 56, 123. [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]

Rothgery, Holt, et al., 1975
Rothgery, E.F.; Holt, J.; McGee, H.A., Jr., Cryochemical synthesis and molecular energetics of cyclopropanone and some related compounds, J. Am. Chem. Soc., 1975, 97, 4971. [all data]

Krassig, Reinke, et al., 1974
Krassig, R.; Reinke, D.; Baumgartel, H., Photo-reaktionen kleiner organischer molekule II. Die photoionenspektren der Isomeren propylen-cyclopropan und acetaldehyd-athylenoxyd, Ber. Bunsen-Ges. Phys. Chem., 1974, 78, 425. [all data]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C3H3, C3H5, and C4H7 radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]

Basch, Robin, et al., 1969
Basch, H.; Robin, M.B.; Kuebler, N.A.; Baker, C.; Turner, D.W., Optical and photoelectron spectra of small rings. III. The saturated three-membered rings, J. Chem. Phys., 1969, 51, 52. [all data]

Cermak, 1968
Cermak, V., Penning ionization electron spectroscopy. I. Determination of ionization potentials of polyatomic molecules, Collection Czech. Chem. Commun., 1968, 33, 2739. [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]

Plemenkov, Villem, et al., 1981
Plemenkov, V.V.; Villem, Y.Y.; Villem, N.V.; Bolesov, I.G.; Surmina, L.S.; Yakushkina, N.I.; Formanovskii, A.A., Photoelectron spectra of polyalkylcyclopropenes and polyalkylcyclopropanes, Zh. Obshch. Khim., 1981, 51, 2076. [all data]

Haney and Franklin, 1968
Haney, M.A.; Franklin, J.L., Correlation of excess energies of electron-impact dissociations with the translational energies of the products, J.Chem. Phys., 1968, 48, 4093. [all data]

Harrison and Tait, 1962
Harrison, A.G.; Tait, J.M.S., Concurrent ion-molecule reactions leading to the same product ion, Can. J. Chem., 1962, 40, 1986. [all data]

Buttrill, Williamson, et al., 1975
Buttrill, S.E., Jr.; Williamson, A.D.; LeBreton, P., Photoionization measurement of the heat of formation of allyl cations, J. Chem. Phys., 1975, 62, 1586. [all data]


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