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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
MM - Michael M. Meot-Ner (Mautner)
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 C3H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.703 ± 0.006eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)812.kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity782.1kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.00152EFDDesfrancois, Abdoul-Carime, et al., 1994EA: 1.5 meV. Dipole-bound state.; B

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
>815.2Bouchoux, Buisson, et al., 2003MM
>814.3Bouchoux, Buisson, et al., 2003MM
>812.6 ± 0.2Bouchoux, Buisson, et al., 2003MM
811.5 ± 3.4Bouchoux and Salpin, 1999T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
811.5 ± 3.4Bouchoux and Salpin, 1999T = 298K; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
784.7Bouchoux, Buisson, et al., 2003MM
782.2Bouchoux, Buisson, et al., 2003MM
782.0 ± 0.2Bouchoux, Buisson, et al., 2003MM
782.1 ± 1.5Bouchoux and Salpin, 1999T = 301K; Re-evaluated thermokinetic parametric fitting by the authors using reference base GBs and PAs from Hunter and Lias, 1998; MM
782.1 ± 1.5Bouchoux and Salpin, 1999T = 298K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
9.70PITraeger, McLouglin, et al., 1982LBLHLM
9.694 ± 0.006PITrott, Blais, et al., 1978LLK
9.68PIStaley, Wieting, et al., 1977LLK
9.709 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.71 ± 0.03EIMouvier and Hernandez, 1975LLK
9.71 ± 0.01PEMouvier and Hernandez, 1975LLK
9.71PETam, Yee, et al., 1974LLK
9.71SOgata, Kitayama, et al., 1974LLK
9.700 ± 0.001PIKnowles and Nicholson, 1974LLK
9.705SHuebner, Celotta, et al., 1973LLK
9.71 ± 0.01PIPotapov and Sorokin, 1972LLK
9.75 ± 0.025PEJohnstone and Mellon, 1972LLK
9.72PEBrundle, Robin, et al., 1972LLK
9.74EIJohnstone, Mellon, et al., 1971LLK
9.71 ± 0.01PECocksey, Eland, et al., 1971LLK
9.74 ± 0.03EIJohnstone, Mellon, et al., 1970RDSH
9.68PEDewar and Worley, 1969RDSH
9.71 ± 0.01PIPotapov, Filyugina, et al., 1968RDSH
9.7 ± 0.1EIDorman, 1965RDSH
9.68 ± 0.02PIMurad and Inghram, 1964RDSH
9.67PEAl-Joboury and Turner, 1964RDSH
9.71 ± 0.03PIVilesov, 1960RDSH
9.71 ± 0.03PIVilesov and Terenin, 1957RDSH
9.69 ± 0.01PIWatanabe, 1954RDSH
9.705SWatanabe, 1954RDSH
9.8PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
9.72PEKobayashi, 1978Vertical value; LLK
9.68PEBenoit and Harrison, 1977Vertical value; LLK
9.71 ± 0.02PEYoung and Cheng, 1976Vertical value; LLK
9.5PERao, 1975Vertical value; LLK
9.70PEKimura, Katsumata, et al., 1975Vertical value; LLK
9.709PEAue, Webb, et al., 1975Vertical value; LLK
9.71PEKelder, Cerfontain, et al., 1974Vertical value; LLK
9.72PEHentrich, Gunkel, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+15.61?PEPowis and Danby, 1979LLK
CH3+15.2?EIMajer, Olavesen, et al., 1971LLK
CH3+14.93?EIPotzinger and Bunau, 1969RDSH
CH3+15.36?EIHaney and Franklin, 1969RDSH
C2H2O+10.7 ± 0.1CH4EIShigorin, Filyugina, et al., 1966RDSH
C2H3+16.9?EIKanomata, 1961RDSH
C2H3O+10.38CH3PITraeger, McLouglin, et al., 1982LBLHLM
C2H3O+12.22CH3PEPowis and Danby, 1979LLK
C2H3O+10.52 ± 0.02CH3PITrott, Blais, et al., 1978LLK
C2H3O+10.36CH3PIStaley, Wieting, et al., 1977LLK
C2H3O+10.30CH3EIMouvier and Hernandez, 1975LLK
C2H3O+10.42 ± 0.03CH3PIPotapov and Sorokin, 1972LLK
C2H3O+10.28 ± 0.05CH3EIJohnstone and Mellon, 1972LLK
C2H3O+11.3CH3EIMajer, Olavesen, et al., 1971LLK
C2H3O+10.28CH3EIJohnstone, Mellon, et al., 1970RDSH
C2H3O+10.42CH3PIPotapov, Filyugina, et al., 1968RDSH
C2H3O+10.2 ± 0.1CH3EIDorman, 1965RDSH
C2H3O+10.37CH3PIMurad and Inghram, 1964, 2RDSH
C3H4O+15.2 ± 0.15H2EIShigorin, Filyugina, et al., 1966RDSH
C3H5O+13.1 ± 0.2HEIPotapov and Shigorin, 1966RDSH

De-protonation reactions

C3H5O- + Hydrogen cation = Acetone

By formula: C3H5O- + H+ = C3H6O

Quantity Value Units Method Reference Comment
Δr1543. ± 8.8kJ/molD-EABrinkman, Berger, et al., 1993gas phase; B
Δr1544. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1546. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Δr1538. ± 7.5kJ/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr1514. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1516. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; 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]

Desfrancois, Abdoul-Carime, et al., 1994
Desfrancois, C.; Abdoul-Carime, H.; Khelifa, N.; Schermann, J.P., Fork 1/r to 1/r2 Potentials: Electron Exchange between Rydberg Atoms and Polar Molecules, Phys. Rev. Lett., 1994, 73, 18, 2436, . [all data]

Bouchoux, Buisson, et al., 2003
Bouchoux, G.; Buisson, D.A.; Bourcier, S.; Sablier, M., Application of the kinetic method to bifunctional bases. ESI tandem quadrupole experiments, Int. J. Mass Spectrom., 2003, 228, 1035. [all data]

Bouchoux and Salpin, 1999
Bouchoux, J.; Salpin, J.Y., Re-evaluated gas-phase basicity and proton affinity data from the thermokinetic method, Rapid Com. Mass Spectrom., 1999, 13, 932. [all data]

Traeger, McLouglin, et al., 1982
Traeger, J.C.; McLouglin, R.G.; Nicholson, A.J.C., Heat of formation for acetyl cation in the gas phase, J. Am. Chem. Soc., 1982, 104, 5318. [all data]

Trott, Blais, et al., 1978
Trott, W.M.; Blais, N.C.; Walters, E.A., Molecular beam photoionization study of acetone and acetone-d6, J. Chem. Phys., 1978, 69, 3150. [all data]

Staley, Wieting, et al., 1977
Staley, R.H.; Wieting, R.D.; Beauchamp, J.L., Carbenium ion stabilities in the gas phase and solution. An ion cyclotron resonance study of bromide transfer reactions involving alkali ions, alkyl carbenium ions, acyl cations and cyclic halonium ions, J. Am. Chem. Soc., 1977, 99, 5964. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Mouvier and Hernandez, 1975
Mouvier, G.; Hernandez, R., Ionisation and appearance potentials of alkylketones, Org. Mass Spectrom., 1975, 10, 958. [all data]

Tam, Yee, et al., 1974
Tam, W.-C.; Yee, D.; Brion, C.E., Photoelectron spectra of some aldehydes and ketones, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 77. [all data]

Ogata, Kitayama, et al., 1974
Ogata, H.; Kitayama, J.; Koto, M.; Kojima, S.; Nihei, Y.; Kamada, H., Vacuum ultraviolet absorption and photoelectron spectra of aliphatic ketones, Bull. Chem. Soc. Jpn., 1974, 47, 958. [all data]

Knowles and Nicholson, 1974
Knowles, D.J.; Nicholson, A.J.C., Ionization energies of formic and acetic acid monomers, J. Chem. Phys., 1974, 60, 1180. [all data]

Huebner, Celotta, et al., 1973
Huebner, R.H.; Celotta, R.J.; Mielczarek, S.R.; Kuyatt, C.E., Electron energy loss spectroscopy of acetone vapor, J. Chem. Phys., 1973, 59, 5434. [all data]

Potapov and Sorokin, 1972
Potapov, V.K.; Sorokin, V.V., Kinetic energies of products of dissociative photoionization of molecules. I. Aliphatic ketones and alcohols, Khim. Vys. Energ., 1972, 6, 387. [all data]

Johnstone and Mellon, 1972
Johnstone, R.A.W.; Mellon, F.A., Electron-impact ionization and appearance potentials, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H., Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules, J. Am. Chem. Soc., 1972, 94, 1451. [all data]

Johnstone, Mellon, et al., 1971
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D., On-line computer methods used in conjunction with the measurement of ionization appearance potentials, Adv. Mass Spectrom., 1971, 5, 334. [all data]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [all data]

Johnstone, Mellon, et al., 1970
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D., Online acquisition of ionization efficiency data, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 241. [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]

Potapov, Filyugina, et al., 1968
Potapov, V.K.; Filyugina, A.D.; Shigorin, D.N.; Ozerova, G.A., Photoionization of some compounds containing the carbonyl and amino groups, Dokl. Akad. Nauk SSSR, 1968, 180, 398, In original 352. [all data]

Dorman, 1965
Dorman, F.H., Fragment ions from CH3CHO and (CH3)2CO by electron impact, J. Chem. Phys., 1965, 42, 65. [all data]

Murad and Inghram, 1964
Murad, E.; Inghram, M.G., Photoionization of aliphatic ketones, J. Chem. Phys., 1964, 40, 3263. [all data]

Al-Joboury and Turner, 1964
Al-Joboury, M.I.; Turner, D.W., Molecular photoelectron spectroscopy. Part II. A summary of ionization potentials, J. Chem. Soc., 1964, 4434. [all data]

Vilesov, 1960
Vilesov, F.I., The photoionization of vapors of compounds whose molecules contain carbonyl groups, Dokl. Phys. Chem., 1960, 132, 521, In original 1332. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Watanabe, 1954
Watanabe, K., Photoionization and total absorption cross section of gases. I. Ionization potentials of several molecules. Cross sections of NH3 and NO, J. Chem. Phys., 1954, 22, 1564. [all data]

Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]

Kobayashi, 1978
Kobayashi, T., A new rule for photoelectron angular distributions of molecules, Phys. Lett. A, 1978, 69, 31. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Young and Cheng, 1976
Young, V.Y.; Cheng, K.L., The photoelectron spectra of halogen substituted acetones, J. Chem. Phys., 1976, 65, 3187. [all data]

Rao, 1975
Rao, C.N.R., Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules, Indian J. Chem., 1975, 13, 950. [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]

Aue, Webb, et al., 1975
Aue, D.H.; Webb, H.M.; Bowers, M.T., Proton affinities, ionization potentials, and hydrogen affinities of nitrogen and oxygen bases. Hybridization effects, J. Am. Chem. Soc., 1975, 97, 4137. [all data]

Kelder, Cerfontain, et al., 1974
Kelder, J.; Cerfontain, H.; Higginson, B.R.; Lloyd, D.R., Photoelectron and ultraviolet absorption spectra of cyclopropyl conjugated 1,2-diketones, Tetrahedron Lett., 1974, 739. [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]

Powis and Danby, 1979
Powis, I.; Danby, C.J., The unimolecular fragmentation of energy-selected acetone ions, Int. J. Mass Spectrom. Ion Phys., 1979, 32, 27. [all data]

Majer, Olavesen, et al., 1971
Majer, J.R.; Olavesen, C.; Robb, J.C., Wavelength effect in the photolysis of halogenated ketones, J. Chem. Soc. B, 1971, 48. [all data]

Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v., Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]

Haney and Franklin, 1969
Haney, M.A.; Franklin, J.L., Excess energies in mass spectra of some oxygen-containing organic compounds, J. Chem. Soc. Faraday Trans., 1969, 65, 1794. [all data]

Shigorin, Filyugina, et al., 1966
Shigorin, D.N.; Filyugina, A.D.; Potapov, V.K., Ionization and dissociation of molecules of acetaldehyde, acetone, and acetic acid on electron impact, Teor. i Eksperim. Khim., 1966, 2, 554, In original 417. [all data]

Kanomata, 1961
Kanomata, I., Mass-spectrometric study on ionization and dissociation of formaldehyde, acetaldehyde, acetone and ethyl methyl ketone by electron impact, Bull. Chem. Soc. Japan, 1961, 34, 1864. [all data]

Murad and Inghram, 1964, 2
Murad, E.; Inghram, M.G., Thermodynamic properties of the acetyl radical and bond dissociation energies in aliphatic carbonyl compounds, J. Chem. Phys., 1964, 41, 404. [all data]

Potapov and Shigorin, 1966
Potapov, V.K.; Shigorin, D.N., Relation between nature of electronic states of the acetone molecule and mechanism of its breakdown on electron bombardment, Zh. Fiz. Khim., 1966, 40, 200, In original 101. [all data]

Brinkman, Berger, et al., 1993
Brinkman, E.A.; Berger, S.; Marks, J.; Brauman, J.I., Molecular Rotation and the Observation of Dipole-Bound States of Anions, J. Chem. Phys., 1993, 99, 10, 7586, . [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]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Muftakhov, Vasil'ev, et al., 1999
Muftakhov, M.V.; Vasil'ev, Y.V.; Mazunov, V.A., Determination of electron affinity of carbonyl radicals by means of negative ion mass spectrometry, Rapid Commun. Mass Spectrom., 1999, 13, 12, 1104-1108,<1104::AID-RCM619>3.0.CO;2-C . [all data]


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