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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:
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

Quantity Value Units Method Reference Comment
Proton affinity (review)886.5kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity852.2kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
886.3 ± 3.1Bouchoux, Buisson, et al., 2004MM
883.1 ± 1.9Bouchoux and Salpin, 2003T = 298K; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
855.4 ± 3.6Bouchoux, Buisson, et al., 2004MM
851.1 ± 1.9Bouchoux and Salpin, 2003T = 298K; MM
856. ± 3.Wu and Lebrilla, 1995T = 300K; MM

Protonation entropy at 298K

Protonation entropy (J/mol*K) Reference Comment
2. ± 6.Bouchoux, Buisson, et al., 2004MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.9PECannington and Ham, 1983LBLHLM
8.8PEDebies and Rabalais, 1974LLK
9.21 ± 0.05EIZaretskii, Sadovskaya, et al., 1971LLK
9.25 ± 0.10EISvec and Junk, 1967RDSH
9.30CTSSlifkin and Allison, 1967RDSH
10.0PECannington and Ham, 1983Vertical value; LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH4N+10.27 ± 0.05?EIZaretskii, Sadovskaya, et al., 1971LLK
CH4N+10.23 ± 0.09?EISvec and Junk, 1967RDSH
CH4N+10.1 ± 0.2?EIJunk and Svec, 1963RDSH

De-protonation reactions

C2H4NO2- + Hydrogen cation = Glycine

By formula: C2H4NO2- + H+ = C2H5NO2

Quantity Value Units Method Reference Comment
Deltar1434. ± 9.2kJ/molCIDCJones, Bernier, et al., 2007gas phase; B
Deltar1429. ± 8.8kJ/molG+TSCaldwell, Renneboog, et al., 1989gas phase; B
Deltar1433. ± 8.8kJ/molG+TSLocke and McIver, 1983gas phase; B
Deltar1410. ± 5.9kJ/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar1400. ± 8.4kJ/molIMRECaldwell, Renneboog, et al., 1989gas phase; B
Deltar1404. ± 8.4kJ/molIMRELocke and McIver, 1983gas 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]

Bouchoux, Buisson, et al., 2004
Bouchoux, G.; Buisson, D.A.; Colas, C.; Sablier, M., Protonation thermochemistry of alpha-amino acids bearing a basic residue, European J. Mass Spectrom., 2004, 10, 977. [all data]

Bouchoux and Salpin, 2003
Bouchoux, G.; Salpin, J.Y., Gas-phase basicity of glycine, alanine, proline, serine, lysine, histidine and some of their peptides by the thermokinetic method, European J. Mass Spectrometry, 2003, 9, 391-402. [all data]

Wu and Lebrilla, 1995
Wu, J.; Lebrilla, C.B., Intrinsic Basicity of Oligomeric Peptides that Contain Glycine, Alanine, and Valine - The Effects of the Alkyl Side Chain on Proton Transfer Reactions, J. Am. Soc. Mass Spectrom., 1995, 6, 91. [all data]

Cannington and Ham, 1983
Cannington, P.H.; Ham, N.S., He(I) and He(II) photoelectron spectra of glycine and related molecules, J. Electron Spectrosc. Relat. Phenom., 1983, 32, 139. [all data]

Debies and Rabalais, 1974
Debies, T.P.; Rabalais, J.W., Electronic structure of amino acids and ureas, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 315. [all data]

Zaretskii, Sadovskaya, et al., 1971
Zaretskii, V.I.; Sadovskaya, V.L.; Wulfson, N.S.; Sizoy, V.F.; Merimson, V.G., Mass spectrometry of steroid systems-XXI. Appearance and ionization potentials for the stereoisomers of the D-homoestrane series, Org. Mass Spectrom., 1971, 5, 1179. [all data]

Svec and Junk, 1967
Svec, H.J.; Junk, G.A., Electron-impact studies of substituted alkanes, J. Am. Chem. Soc., 1967, 89, 790. [all data]

Slifkin and Allison, 1967
Slifkin, M.A.; Allison, A.C., Measurement of ionization potentials from contact charge transfer spectra, Nature, 1967, 215, 949. [all data]

Junk and Svec, 1963
Junk, G.; Svec, H., The mass spectra of the «alpha»-amino acids, J. Am. Chem. Soc., 1963, 85, 839. [all data]

Jones, Bernier, et al., 2007
Jones, C.M.; Bernier, M.; Carson, E.; Colyer, K.E.; Metz, R.; Pawlow, A.; Wischow, E.D.; Webb, I.; Andriole, E.J.; Poutsma, J.C., Gas-phase Acities of the 20 Protein Amino Acids, Int. J. Mass Spectrom., 2007, 267, 1-3, 54-62, . [all data]

Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P., Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria, Can. J. Chem., 1989, 67, 4, 661, . [all data]

Locke and McIver, 1983
Locke, M.J.; McIver, R.T., Jr., Effect of Solvation on the Acid/Base Properties of Glycine, J. Am. Chem. Soc., 1983, 105, 4226. [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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