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Allene

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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
LL - Sharon G. Lias and Joel F. Liebman
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 C3H4+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.692 ± 0.004eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)185.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity178.3kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.688 ± 0.002PEYang, Wang, et al., 1990LL
10.06PEKimura, Katsumata, et al., 1981LLK
9.691 ± 0.004PIStockbauer, McCulloh, et al., 1979LLK
9.696 ± 0.002TEParr, Jason, et al., 1978LLK
9.62 ± 0.02PEBieri, Burger, et al., 1977LLK
9.62EILossing, 1972LLK
10.017 ± 0.003SIverson and Russell, 1972LLK
9.53 ± 0.03PIMatthews and Warneck, 1969RDSH
9.83PEDewar and Worley, 1969RDSH
9.69PEBaker and Turner, 1969RDSH
9.62 ± 0.04PIParr and Elder, 1968RDSH
10.PELeng and Nyberg, 1977Vertical value; LLK
10.2 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK
10.02PEThomas and Thompson, 1974Vertical value; LLK
10.07PEBrogli, Crandall, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H+16.9 ± 0.1H2+HTEParr, Jason, et al., 1978LLK
C3H+18.56 ± 0.05H2+HEIFranklin and Mogenis, 1967RDSH
C3H2+13.5 ± 0.2H2TEParr, Jason, et al., 1978LLK
C3H2+14.34 ± 0.08H2EIFranklin and Mogenis, 1967RDSH
C3H3+11.60 ± 0.01HPIStockbauer and Rosenstock, 1978LLK
C3H3+11.48 ± 0.02?TEParr, Jason, et al., 1978LLK
C3H3+11.47HEILossing, 1972LLK
C3H3+11.48HPIMatthews and Warneck, 1969RDSH
C3H3+11.48 ± 0.02HPIParr and Elder, 1968RDSH
C3H22+32.5 ± 0.2?EIFranklin and Mogenis, 1967RDSH

De-protonation reactions

C3H3- + Hydrogen cation = Allene

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Deltar380.0 ± 2.0kcal/molD-EARobinson, Polak, et al., 1995gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B
Deltar381.4 ± 3.1kcal/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization; B
Deltar380.6 ± 2.1kcal/molD-EAOakes and Ellison, 1983gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B
Quantity Value Units Method Reference Comment
Deltar372.8 ± 3.0kcal/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization; B
Deltar372.0 ± 2.2kcal/molH-TSOakes and Ellison, 1983gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic.; B

References

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]

Yang, Wang, et al., 1990
Yang, Z.Z.; Wang, L.S.; Lee, Y.T.; Shirley, D.A.; Huang, S.Y.; Lester, W.A., Jr., Molecular beam photoelectron spectroscopy of allene, Chem. Phys. Lett., 1990, 171, 9. [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]

Stockbauer, McCulloh, et al., 1979
Stockbauer, R.; McCulloh, K.E.; Parr, A.C., The ionization potential of allene, Int. J. Mass Spectrom. Ion Phys., 1979, 31, 187. [all data]

Parr, Jason, et al., 1978
Parr, A.C.; Jason, A.J.; Stockbauer, R., Photoionization and threshold photoelectron-photoion coincidence study of allene from onset to 20eV, Int. J. Mass Spectrom. Ion Phys., 1978, 26, 23. [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]

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]

Iverson and Russell, 1972
Iverson, A.A.; Russell, B.R., A medium resolution study of allene in the vacuum ultraviolet. I. Spectra and a preliminary ionization potential, Spectrochim. Acta Part A, 1972, 28, 447. [all data]

Matthews and Warneck, 1969
Matthews, C.S.; Warneck, P., Heats of formation of CHO+ and C3H3+ by photoionization, J. Chem. Phys. 5, 1969, 1, 854. [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]

Baker and Turner, 1969
Baker, C.; Turner, D.W., Photoelectron spectra of allene and keten; Jahn-Teller distortion in the ionisation of allene, Chem. Commun., 1969, 480. [all data]

Parr and Elder, 1968
Parr, A.C.; Elder, F.A., Photoionization of 1,3butadiene, 1,2-butadiene, allene, and propyne, J. Chem. Phys., 1968, 49, 2659. [all data]

Leng and Nyberg, 1977
Leng, F.J.; Nyberg, G.L., Angular-distribution He(I)/Ne(I) photoelectron spectra of allene, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1719. [all data]

Thomas and Thompson, 1974
Thomas, R.K.; Thompson, H., The photoelectron spectra of allene, deuteroallenes and tetrafluoroallene, Proc. R. Soc. London A:, 1974, 339, 29. [all data]

Brogli, Crandall, et al., 1973
Brogli, F.; Crandall, J.K.; Heilbronner, E.; Kloster-Jensen, E.; Sojka, S.A., The photoelectron spectra of methyl-substituted allenes and of tetramethyl-bisallenyl, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 455. [all data]

Franklin and Mogenis, 1967
Franklin, J.L.; Mogenis, A., An electron impact study of ions from several dienes, J. Phys. Chem., 1967, 71, 2820. [all data]

Stockbauer and Rosenstock, 1978
Stockbauer, R.; Rosenstock, H.M., Kinetic shift in methane allene ion fragmentation, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 185. [all data]

Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C., Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry, J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017 . [all data]

Oakes and Ellison, 1983
Oakes, J.M.; Ellison, B.G., Photoelectron spectroscopy of the allenyl anion CH2=C=CH-, J. Am. Chem. Soc., 1983, 105, 2969. [all data]


Notes

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