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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:
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
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Proton affinity (review)848.8kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity819.6kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.44999ETSNenner and Schultz, 1975G3MP2B3 calculations indicate an EA of ca. 0.1 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.8PEShahbaz, Urano, et al., 1984LBLHLM
9.98PEGleiter, Heilbronner, et al., 1972LLK
10.01 ± 0.01PEFridh, Asbrink, et al., 1972LLK
10.1PEBrundle, Robin, et al., 1972LLK
10.07 ± 0.05EIOmura, Baba, et al., 1957RDSH
10.51PEShahbaz, Urano, et al., 1984Vertical value; LBLHLM


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]

Nenner and Schultz, 1975
Nenner, I.; Schultz, G.J., Temporary negative ions and electron affinities of benzene and N-heterocyclic molecules: Pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine, J. Chem. Phys., 1975, 62, 1747. [all data]

Shahbaz, Urano, et al., 1984
Shahbaz, M.; Urano, S.; LeBreton, P.R.; Rossman, M.A.; Hosmane, R.S.; Leonard, N.J., Tri-s-triazine: Synthesis, chemical behavior and spectroscopic and theoretical probes of valence orbital structure, J. Am. Chem. Soc., 1984, 106, 2805. [all data]

Gleiter, Heilbronner, et al., 1972
Gleiter, R.; Heilbronner, E.; Hornung, V., Photoelectron spectra of azabenzenes azanaphthalenes: I. Pyridine, diazines s-triazine and s-tetrazine, Helv. Chim. Acta, 1972, 55, 255. [all data]

Fridh, Asbrink, et al., 1972
Fridh, C.; Asbrink, L.; Jonsson, B.O.; Lindholm, E., Rydberg series in small molecules. XIV. Photoelectron, UV, mass and electron impact spectra of s-triazine, Int. J. Mass Spectrom. Ion Phys., 1972, 8, 85. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A., Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules, J. Am. Chem. Soc., 1972, 94, 1466. [all data]

Omura, Baba, et al., 1957
Omura, I.; Baba, H.; Higasi, K.; Kanaoka, Y., Ionization potentials of some organic molecules. V.Heterocyclic compo&jnds containing nitrogen, Bull. Chem. Soc. Japan, 1957, 30, 633. [all data]


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