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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:
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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Quantity Value Units Method Reference Comment
IE (evaluated)9.35 ± 0.06eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.24 ± 0.02PEAshmore and Burgess, 1978LLK
9.331 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.2EIMcLafferty, Bente, et al., 1973LLK
9.36 ± 0.02PECocksey, Eland, et al., 1971LLK
9.37 ± 0.02PIMurad and Inghram, 1964RDSH
9.34 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.44 ± 0.03PIVilesov, 1960RDSH
9.38PEBenoit and Harrison, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+11.65?EIPotzinger and Bunau, 1969RDSH
C2H3O+10.8?PIMurad and Inghram, 1964RDSH
C3H6O+10.1 ± 0.1C3H6EIBurgers and Holmes, 1982LBLHLM
C3H6O+10.04C3H6EIHolmes and Lossing, 1980LLK
C3H6O+10.00C3H6PIMurad and Inghram, 1964RDSH
C4H7O+10.03C2H5PIMurad and Inghram, 1964RDSH
C4H9+11.92?EIPotzinger and Bunau, 1969RDSH
C5H9O+9.4CH3EIMcLafferty, Bente, et al., 1973LLK
C5H9O+9.66CH3PIMurad and Inghram, 1964RDSH

De-protonation reactions

C6H11O- + Hydrogen cation = 2-Hexanone

By formula: C6H11O- + H+ = C6H12O

Quantity Value Units Method Reference Comment
Δr365.8 ± 2.1kcal/molTDEqBurkell, Fridgen, et al., 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr358.7 ± 2.0kcal/molTDEqBurkell, Fridgen, et al., 2003gas 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.

Ashmore and Burgess, 1978
Ashmore, F.S.; Burgess, A.R., Photoelectron spectra of the unbranched C5-C7 alkenes, aldehydes and ketones, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 734. [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]

McLafferty, Bente, et al., 1973
McLafferty, F.W.; Bente, P.F., III; Kornfeld, R.; Tsai, S.-C.; Howe, I., Collisional activation spectra of organic ions, J. Am. Chem. Soc., 1973, 95, 2120. [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]

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

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [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]

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]

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]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P., Gas-phase heats of formation of keto and enol ions of carbonyl compounds., J. Am. Chem. Soc., 1980, 102, 1591. [all data]

Burkell, Fridgen, et al., 2003
Burkell, J.L.; Fridgen, T.D.; McMahon, T.B., Gas-phase acidities and sites of deprotonation of 2-ketones and structures of the corresponding enolates, Int. J. Mass Spectrom., 2003, 227, 3, 497-508, https://doi.org/10.1016/S1387-3806(03)00102-7 . [all data]


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