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Allyl radical

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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

View reactions leading to C3H5+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)176.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity169.1kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Deltaf(+) ion226.0kcal/molN/AN/A 
Quantity Value Units Method Reference Comment
DeltafH(+) ion,0K228.9kcal/molN/AN/A 

Electron affinity determinations

EA (eV) Method Reference Comment
0.4810 ± 0.0080LPESWenthold, Polak, et al., 1996B
0.47 ± 0.10D-EABartmess, Scott, et al., 1979value altered from reference due to change in acidity scale; B
0.362 ± 0.020LPESOakes and Ellison, 1984May have significant vibrational energy: Wenthold, Polak, et al., 1996; B
0.551 ± 0.052LPDZimmerman and Brauman, 1977B

Ionization energy determinations

IE (eV) Method Reference Comment
8.18 ± 0.07EIKagramanov, Ujszaszy, et al., 1983LBLHLM
8.1DERGriller and Lossing, 1981LLK
8.13 ± 0.02PEHoule and Beauchamp, 1978LLK
8.07 ± 0.03EILossing, 1971LLK
8.1 ± 0.1EIPottie, Harrison, 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.

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]

Wenthold, Polak, et al., 1996
Wenthold, P.G.; Polak, M.L.; Lineberger, W.C., Photoelectron Spectroscopy of the Allyl and 2-Methylallyl Anions, J. Phys. Chem., 1996, 100, 17, 6920, https://doi.org/10.1021/jp953401n . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Oakes and Ellison, 1984
Oakes, J.M.; Ellison, G.B., Photoelectron spectroscopy of the allylic anion, J. Am. Chem. Soc., 1984, 106, 7734. [all data]

Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I., Electron photodetachment from negative ions of C2v symmetry. Electron affinities of allyl and cyanomethyl radicals, J. Am. Chem. Soc., 1977, 99, 3565. [all data]

Kagramanov, Ujszaszy, et al., 1983
Kagramanov, N.D.; Ujszaszy, K.; Tamas, J.; Mal'tsev, A.K.; Nefedov, O.M., Mass spectrometric detection of allylic and perfluorallylic free radicals and the determination of their ionization potentials, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1983, 7, 1531, In original 1683. [all data]

Griller and Lossing, 1981
Griller, D.; Lossing, F.P., On the thermochemistry of «alpha»-aminoalkyl radicals, J. Am. Chem. Soc., 1981, 103, 1586. [all data]

Houle and Beauchamp, 1978
Houle, F.A.; Beauchamp, J.L., Detection and investigation of allyl and benzyl radicals by photoelectron spectroscopy, J. Am. Chem. Soc., 1978, 100, 3290. [all data]

Lossing, 1971
Lossing, F.P., Free radicals by mass spectrometry. XLIII. Ionization potentials and ionic heats of formation for vinyl, allyl, and benzyl radicals, Can. J. Chem., 1971, 49, 357. [all data]

Pottie, Harrison, et al., 1961
Pottie, R.F.; Harrison, A.G.; Lossing, F.P., Free radicals by mass spectrometry. XXIV. Ionization potentials of cycloalkyl free radicals and cycloalkanes, J. Am. Chem. Soc., 1961, 83, 3204. [all data]


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