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Alanine

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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
MM - Michael M. Meot-Ner (Mautner)
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
IE (evaluated)8.88eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)901.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity867.7kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
894.5 ± 0.4Bouchoux and Salpin, 2003T = 298K; MM
902. ± 4.Hahn and Wesdemiotis, 2003MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
865.4 ± 0.4Bouchoux and Salpin, 2003T = 298K; MM
864.0 ± 6.3Cassady, Carr, et al., 1995T = 298K; GB> dimethylformamide, ~= 3-methylaniline, < 3-fluropyridine; MM
863.6 ± 6.7Wu and Lebrilla, 1995T = 300K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.88PEKlasinc, 1976LLK
8.8PEDebies and Rabalais, 1974LLK
9.63CTSSlifkin and Allison, 1967RDSH

De-protonation reactions

C3H6NO2- + Hydrogen cation = Alanine

By formula: C3H6NO2- + H+ = C3H7NO2

Quantity Value Units Method Reference Comment
Deltar1430. ± 7.9kJ/molCIDCJones, Bernier, et al., 2007gas phase; B
Deltar1425. ± 8.8kJ/molG+TSLocke and McIver, 1983gas phase; B
Quantity Value Units Method Reference Comment
Deltar1401. ± 8.4kJ/molH-TSJones, Bernier, et al., 2007gas phase; B
Deltar1396. ± 8.4kJ/molIMRELocke and McIver, 1983gas 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]

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]

Hahn and Wesdemiotis, 2003
Hahn, I.S.; Wesdemiotis, C., Protonation Thermochemistry of beta-Alanine. An Evaluation of Proton Affinities and Entropies Determined by the Extended Kinetic Method, Int. J. Mass Spectrometry, 2003, 222, 465. [all data]

Cassady, Carr, et al., 1995
Cassady, C.J.; Carr, S.R.; Zhang, K.; Chung-Phillips, C., Experimental and Ab Intio Studies of Protonations of Alanine and Samll Peptides of Alanine and Glycine, J. Org. Chem., 1995, 60, 1704. [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]

Klasinc, 1976
Klasinc, L., Application of photoelectron spectroscopy to biologically active molecules and their constituent parts, J. Electron Spectrosc. Relat. Phenom., 1976, 8, 161. [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]

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]

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, https://doi.org/10.1016/j.ijms.2007.02.018 . [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]


Notes

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