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Propene

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Gas phase ion energetics data

Go To: Top, References, Notes

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)9.73 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)179.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity172.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.73PITraeger, 1984LBLHLM
9.69 ± 0.09EISelim, 1980LLK
9.73 ± 0.02PIWood and Taylor, 1979LLK
9.7 ± 0.1PEBieri, Burger, et al., 1977LLK
9.73 ± 0.01PIKrassig, Reinke, et al., 1974LLK
9.744 ± 0.003PEMasclet, Grosjean, et al., 1973LLK
9.72PEKatrib and Rabalais, 1973LLK
9.72EILossing, 1972LLK
9.74PEFrost and Sandhu, 1971LLK
9.74 ± 0.01PIPerson and Nicole, 1970RDSH
9.69PEDewar and Worley, 1969RDSH
9.76CICermak, 1968RDSH
9.727 ± 0.010PINicholson, 1965RDSH
9.74SSamson, Marmo, et al., 1962RDSH
9.73 ± 0.02PISteiner, Giese, et al., 1961RDSH
9.73PIBralsford, Harris, et al., 1960RDSH
9.73 ± 0.01PIWatanabe, 1957RDSH
9.91 ± 0.01PEKrause, Taylor, et al., 1978Vertical value; LLK
10.2PEKobayashi, 1978Vertical value; LLK
10.03PEKimura, Katsumata, et al., 1975Vertical value; LLK
10.2PEWhite, Carlson, et al., 1974Vertical value; LLK
9.70PEHentrich, Gunkel, et al., 1974Vertical value; LLK
9.9PEWeidner and Schweig, 1972Vertical value; LLK
9.86PEMollere, Bock, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+24.5 ± 0.5?EIPeers and Vigny, 1968RDSH
CH+22.5 ± 0.5?EIPeers and Vigny, 1968RDSH
CH2+17.0 ± 0.5?EIPeers and Vigny, 1968RDSH
CH3+14.9C2H3EIHaney and Franklin, 1968RDSH
CH4+14.7 ± 0.5?EIPeers and Vigny, 1968RDSH
C2+28. ± 1.?EIPeers and Vigny, 1968RDSH
C2H+21. ± 1.?EIPeers and Vigny, 1968RDSH
C2H2+12.92 ± 0.05CH4PIKrassig, Reinke, et al., 1974LLK
C2H2+13.6 ± 0.5CH4EIPeers and Vigny, 1968RDSH
C2H2+14.1CH4EIHaney and Franklin, 1968RDSH
C2H3+13.78 ± 0.03CH3EISelim, 1980LLK
C2H3+13.20 ± 0.04CH3PIKrassig, Reinke, et al., 1974LLK
C2H3+13.7 ± 0.5CH3EIPeers and Vigny, 1968RDSH
C2H4+12.4 ± 0.5?EIPeers and Vigny, 1968RDSH
C2H5+12.6 ± 0.5?EIPeers and Vigny, 1968RDSH
C3+27. ± 1.?EIPeers and Vigny, 1968RDSH
C3H+20.5 ± 0.52H2+HEIPeers and Vigny, 1968RDSH
C3H+20.2 ± 0.52H2+HEIHarrison and Tait, 1962RDSH
C3H2+47. ± 1.?EIPeers and Vigny, 1968RDSH
C3H2+17. ± 1.2H2EIPeers and Vigny, 1968RDSH
C3H3+14.21 ± 0.09H2+HEISelim, 1980LLK
C3H3+13.19 ± 0.05H2+HPIKrassig, Reinke, et al., 1974LLK
C3H3+14.3 ± 0.5H2+HEIPeers and Vigny, 1968RDSH
C3H3+14.21H2+HEIOmura, 1962RDSH
C3H4+11.91 ± 0.03H2PIKrassig, Reinke, et al., 1974LLK
C3H4+12.3 ± 0.5H2EIPeers and Vigny, 1968RDSH
C3H4+12.52H2EIOmura, 1961RDSH
C3H5+11.86HPITraeger, 1984LBLHLM
C3H5+11.90 ± 0.05HEISelim, 1980LLK
C3H5+11.78HPIButtrill, Williamson, et al., 1975LLK
C3H5+11.88 ± 0.03HPIKrassig, Reinke, et al., 1974LLK
C3H5+11.88HEILossing, 1971LLK
C3H22+33.3 ± 0.5?EIPeers and Vigny, 1968RDSH
C3H52+31.1 ± 0.5HEIPeers and Vigny, 1968RDSH
H+20. ± 1.?EIPeers and Vigny, 1968RDSH
H2+16. ± 1.?EIPeers and Vigny, 1968RDSH

De-protonation reactions

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Deltar391.10 ± 0.30kcal/molG+TSEllison, Davico, et al., 1996gas phase; calculated dSacid=24.2±1.0 eu; B
Deltar390.5 ± 1.0kcal/molD-EAWenthold, Polak, et al., 1996gas phase; B
Deltar390.7 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar390.25 ± 0.65kcal/molG+TSMackay, Lien, et al., 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar383.80 ± 0.10kcal/molIMREEllison, Davico, et al., 1996gas phase; calculated dSacid=24.2±1.0 eu; B
Deltar383.9 ± 1.1kcal/molH-TSWenthold, Polak, et al., 1996gas phase; B
Deltar384.1 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar383.60 ± 0.50kcal/molIMREMackay, Lien, et al., 1978gas phase; B

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Deltar405.8 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; B
Deltar>404.75 ± 0.60kcal/molG+TSFroelicher, Freiser, et al., 1986gas phase; B
Quantity Value Units Method Reference Comment
Deltar398.0 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; B
Deltar>397.00kcal/molIMRBFroelicher, Freiser, et al., 1986gas phase; B

C3H5- + Hydrogen cation = Propene

By formula: C3H5- + H+ = C3H6

Quantity Value Units Method Reference Comment
Deltar>404.75 ± 0.90kcal/molG+TSFroelicher, Freiser, et al., 1986gas phase; B
Quantity Value Units Method Reference Comment
Deltar>397.00kcal/molIMRBFroelicher, Freiser, et al., 1986gas phase; 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]

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]

Selim, 1980
Selim, E.T.M., Ionization dissociation of propylene by electron impact, Indian J. Pure Appl. Phys., 1980, 18, 31. [all data]

Wood and Taylor, 1979
Wood, K.V.; Taylor, J.W., A photoionization mass spectrometric study of autoionization in ethylene and trans-2-butene, Int. J. Mass Spectrom. Ion Phys., 1979, 30, 307. [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]

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]

Masclet, Grosjean, et al., 1973
Masclet, P.; Grosjean, D.; Mouvier, G., Alkene ionization potentials. Part I. Quantitative determination of alkyl group structural effects, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 225. [all data]

Katrib and Rabalais, 1973
Katrib, A.; Rabalais, J.W., Electronic interaction between the vinyl group and its substituents, J. Phys. Chem., 1973, 77, 2358. [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]

Frost and Sandhu, 1971
Frost, D.C.; Sandhu, J.S., Ionization potentials of ethylene and some methyl-substituted ethylenes as determined by photoelectron spectroscopy, Indian J. Chem., 1971, 9, 1105. [all data]

Person and Nicole, 1970
Person, J.C.; Nicole, P.P., Isotope effects in the photoionization yields and the absorption cross sections for acetylene, propyne, and propene, J. Chem. Phys., 1970, 53, 1767. [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]

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]

Nicholson, 1965
Nicholson, A.J.C., Photoionization-efficiency curves. II. False and genuine structure, J. Chem. Phys., 1965, 43, 1171. [all data]

Samson, Marmo, et al., 1962
Samson, J.A.R.; Marmo, F.F.; Watanabe, K., Absorption and photoionization coefficients of propylene and butene-1 in the vacuum ultraviolet, J. Chem. Phys., 1962, 36, 783. [all data]

Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G., Photoionization of alkanes. Dissociation of excited molecular ions, J. Chem. Phys., 1961, 34, 189. [all data]

Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C., The effect of fluorine on the electronic spectra and ionization potentials of molecules, Proc. Roy. Soc. (London), 1960, A258, 459. [all data]

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

Krause, Taylor, et al., 1978
Krause, D.A.; Taylor, J.W.; Fenske, R.F., An analysis of the effects of alkyl substituents on the ionization potentials of n-alkenes, J. Am. Chem. Soc., 1978, 100, 718. [all data]

Kobayashi, 1978
Kobayashi, T., A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes, Phys. Lett., 1978, 69, 105. [all data]

Kimura, Katsumata, et al., 1975
Kimura, K.; Katsumata, S.; Yamazaki, T.; Wakabayashi, H., UV photoelectron spectra and sum rule consideration; out-of-plane orbitals of unsaturated compounds with planar-skeleton structure, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 41. [all data]

White, Carlson, et al., 1974
White, R.M.; Carlson, T.A.; Spears, D.P., Angular distribution of the photoelectron spectra for ethylene, propylene, butene and butadiene, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 59. [all data]

Hentrich, Gunkel, et al., 1974
Hentrich, G.; Gunkel, E.; Klessinger, M., Photoelektronenspektren organischer verbindungen. 4. Photoelektronenspektren ungesattigter carbonylverbindungen, J. Mol. Struct., 1974, 21, 231. [all data]

Weidner and Schweig, 1972
Weidner, U.; Schweig, A., Theory and application of photoelectron spectroscopy. V. The nature of bonding in vinyl- and allylsilanes: the effects of «sigma»-«pi» (hyperconjugation) p«pi»-d«pi» conjugation in these compounds, J. Organomet. Chem., 1972, 39, 261. [all data]

Mollere, Bock, et al., 1972
Mollere, P.; Bock, H.; Becker, G.; Fritz, G., Photoelectron spectra and molecular properties. XV. The effects of «alpha»- and «beta»-silyl substituents on «pi»-systems, J. Organomet. Chem., 1972, 46, 89. [all data]

Peers and Vigny, 1968
Peers, A.M.; Vigny, P., Reactions molecule-ion dans le propylene, J. Chim. Phys., 1968, 65, 805. [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]

Omura, 1962
Omura, I., Study on unimolecular decomposition of excited olefin ions, Bull. Chem. Soc. Japan, 1962, 35, 1845. [all data]

Omura, 1961
Omura, I., Mass spectra at low ionizing voltage and bond dissociation energies of molecular ions from hydrocarbons, Bull. Chem. Soc. Japan, 1961, 34, 1227. [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]

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]

Ellison, Davico, et al., 1996
Ellison, G.B.; Davico, G.E.; Bierbaum, V.M.; DePuy, C.H., Thermochemistry of theb Benzyl and Allyl Radicals and Ions, Int. J. Mass Spectrom. Ion Proc., 1996, 156, 1-2, 109-131, https://doi.org/10.1016/S0168-1176(96)04383-2 . [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]

Mackay, Lien, et al., 1978
Mackay, G.I.; Lien, M.H.; Hopkinson, A.C.; Bohme, D.K., Experimental and theoretical studies of proton removal from propene, Can. J. Chem., 1978, 56, 131. [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Froelicher, Freiser, et al., 1986
Froelicher, S.W.; Freiser, B.S.; Squires, R.R., The C3H5- isomers. Experimental and theoretical studies of the tautomeric propenyl ions and the cyclopropyl anion in the gas phase, J. Am. Chem. Soc., 1986, 108, 2853. [all data]


Notes

Go To: Top, Gas phase ion energetics data, References