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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 compiled as indicated in comments:
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

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
223.1 ± 1.5Oresmaa, Haukka, et al., 20022,3-Dimethylpyridine; N,N-Dimethylisopropylamine. Paper reports PAs, however PT reactivity brackets GBs. Uncertainty is half the GB difference between bracketing bases.; MM
>217.Shen and Brodbelt, 1998GB > 18-Crown-6. From PT bracketing at nominal 300 K, but ion energies are undefined. Reference GB readjusted to Hunter and Lias, 1998; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.6PEDobson, Hillier, et al., 1983LBLHLM
8.35 ± 0.02PEMaier and Turner, 1972LLK
8.85PEDobson, Hillier, et al., 1983Vertical 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.

Oresmaa, Haukka, et al., 2002
Oresmaa, L.; Haukka, M.; Vainiotalo, P.; Pakkanen, T.A., Ab intio calculations and mass spectrometric determination of the gas phase proton affinities of 4,4'-disubstituted 2,2'-bipyridines, J. Org. Chem., 2002, 67, 8216. [all data]

Shen and Brodbelt, 1998
Shen, J.; Brodbelt, J., Evaluation of proton-binding capabilities of polyether and pyridyl ligands, J. Mass Spectrom., 1998, 33, 118. [all data]

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]

Dobson, Hillier, et al., 1983
Dobson, B.; Hillier, I.H.; Connor, J.A.; Moncrieff, D.; Scanlan, M.L.; Garner, C.D., Electronic structure and low-energy photoelectron spectra of 4,4'-disubstituted 2,2'-bipyridines, J. Chem. Soc. Faraday Trans. 2, 1983, 79, 295. [all data]

Maier and Turner, 1972
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part I. Biphenyls, Faraday Discuss. Chem. Soc., 1972, 54, 149. [all data]


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