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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
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)10.36 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)179.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity172.8kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.37PEKimura, Katsumata, et al., 1981LLK
10.37 ± 0.01PIParr, Jason, et al., 1979LLK
10.38 ± 0.01TEParr, Jason, et al., 1979LLK
10.37 ± 0.02PEBieri, Burger, et al., 1977LLK
10.364 ± 0.005PECarlier, Dubois, et al., 1975LLK
10.37PEBrogli, Heilbronner, et al., 1973LLK
10.36EILossing, 1972LLK
10.365 ± 0.015PIPerson and Nicole, 1970RDSH
10.37PEFrost, Herring, et al., 1970RDSH
10.349 ± 0.015PIOmura, Kaneko, et al., 1969RDSH
10.36 ± 0.02PIMatthews and Warneck, 1969RDSH
10.38 ± 0.02PIParr and Elder, 1968RDSH
10.37 ± 0.01PEBaker and Turner, 1968RDSH
10.5 ± 0.1EIGil'burd, Syrvatka, et al., 1967RDSH
10.36SWatanabe and Namioka, 1956RDSH
10.36 ± 0.01PIWatanabe and Namioka, 1956RDSH
10.37PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.54PEBieri and Asbrink, 1980Vertical value; LLK
10.36PEAndreocci, Bitchev, et al., 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+16.0C2HEISenSharma and Franklin, 1973LLK
CH3+14.6 ± 0.1C2HEIGil'burd, Syrvatka, et al., 1967RDSH
CH3+15.4 ± 0.5?EICoats and Anderson, 1957RDSH
C2H+17.2 ± 0.5CH3EICoats and Anderson, 1957RDSH
C2H2+15.2 ± 0.1CH2EIGil'burd, Syrvatka, et al., 1967RDSH
C3+26. ± 1.?EICoats and Anderson, 1957RDSH
C3H+17.12 ± 0.06H+H2PIParr, Jason, et al., 1979LLK
C3H+16.6 ± 0.02H+H2TEParr, Jason, et al., 1979LLK
C3H+14.0 ± 0.1H2+HEIGil'burd, Syrvatka, et al., 1967RDSH
C3H+17.5 ± 0.5H2+HEIHarrison and Tait, 1962RDSH
C3H+15.4 ± 0.3H2+HEICoats and Anderson, 1957RDSH
C3H2+13.68 ± 0.04H2PIParr, Jason, et al., 1979LLK
C3H2+13.0 ± 0.1H2TEParr, Jason, et al., 1979LLK
C3H2+13.8 ± 0.1H2EIGil'burd, Syrvatka, et al., 1967RDSH
C3H2+14.0 ± 0.1H2EICoats and Anderson, 1957RDSH
C3H3+11.2 ± 0.1HTEParr, Jason, et al., 1979LLK
C3H3+11.58 ± 0.04HPIParr, Jason, et al., 1979LLK
C3H3+11.60HEILossing, 1972LLK
C3H3+11.56 ± 0.03HPIMatthews and Warneck, 1969RDSH
C3H3+11.55 ± 0.02HPIParr and Elder, 1968RDSH
C3H3+11.9 ± 0.1HEIGil'burd, Syrvatka, et al., 1967RDSH

De-protonation reactions

C3H3- + Hydrogen cation = Propyne

By formula: C3H3- + H+ = C3H4

Quantity Value Units Method Reference Comment
Δr380.3 ± 2.1kcal/molG+TSGal, Decouzon, et al., 2001gas phase; B
Δr381.8 ± 2.3kcal/molD-EARobinson, Polak, et al., 1995gas phase; B
Δr381.1 ± 2.1kcal/molG+TSRobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B
Δr381.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr372.6 ± 2.0kcal/molIMREGal, Decouzon, et al., 2001gas phase; B
Δr373.4 ± 2.0kcal/molIMRERobinson, Polak, et al., 1995gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme; B
Δr373.3 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B


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]

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]

Parr, Jason, et al., 1979
Parr, A.C.; Jason, A.J.; Stockbauer, R.; McCulloh, K.E., Photoionization and threshold photoelectron-photoion coincidence study of propyne from onset to 20 eV, Int. J. Mass Spectrom. Ion Phys., 1979, 30, 319. [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]

Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G., Spectres de photoelectrons des alcynes, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]

Brogli, Heilbronner, et al., 1973
Brogli, F.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E., 230. Die photoelektronen-spektren methyl-substituierter Acetylene, Helv. Chim. Acta, 1973, 56, 2171. [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]

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]

Frost, Herring, et al., 1970
Frost, D.C.; Herring, F.G.; McDowell, C.A.; Stenhouse, I.A., The ionization potentials of methyl cyanide and methyl acetylene by photoelectron spectroscopy and semi-rigorous LCAO SCF calculations, Chem. Phys. Lett., 1970, 4, 533. [all data]

Omura, Kaneko, et al., 1969
Omura, I.; Kaneko, T.; Yamada, Y.; Tanaka, K., Mass spectrometric studies of photoionization. IV. Acetylene and propyne, J. Phys. Soc. Japan, 1969, 27, 178. [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]

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]

Baker and Turner, 1968
Baker, C.; Turner, D.W., High resolution molecular photoelectron spectroscopy. III.Acetylenes and azaacetylenes, Proc. Roy. Soc. (London), 1968, A308, 19. [all data]

Gil'burd, Syrvatka, et al., 1967
Gil'burd, M.M.; Syrvatka, B.G.; Shevchuk, V.U.; Bel'ferman, A.L.; Moin, F.B., Mass spectrometric study of fluorine-containing compounds. I. Comparative study of methylacetylene and difluoromethylacetylene, High Energy Chem., 1967, 1, 359, In original 411. [all data]

Watanabe and Namioka, 1956
Watanabe, K.; Namioka, T., Ionization potential of propyne, J. Chem. Phys., 1956, 24, 915. [all data]

Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]

Andreocci, Bitchev, et al., 1979
Andreocci, M.V.; Bitchev, P.; Carusi, P.; Furlani, A., Valence shell photoionization spectra of some substituted hydroxy-acetylenes. A tentative correlation with their cyclotrimerization reactions, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 25. [all data]

SenSharma and Franklin, 1973
SenSharma, D.K.; Franklin, J.L., Heat of formation of free radicals by mass spectrometry, J. Am. Chem. Soc., 1973, 95, 6562. [all data]

Coats and Anderson, 1957
Coats, F.H.; Anderson, R.C., Thermodynamic data from electron-impact measurements on acetylene and substituted acetylenes, J. Am. Chem. Soc., 1957, 79, 1340. [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]

Gal, Decouzon, et al., 2001
Gal, J.F.; Decouzon, M.; Maria, P.C.; Gonzalez, A.I.; Mo, O.; Yanez, M.; El Chaouch, S.; Guillemin, J.C., Acidity trends in alpha,beta-unsaturated alkanes, silanes, germanes, and stannanes, J. Am. Chem. Soc., 2001, 123, 26, 6353-6359, . [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, . [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]


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