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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:
LL - Sharon G. Lias and Joel F. Liebman
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
IE (evaluated)9.5 ± 0.1eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
1.81 ± 0.11TDEqChowdhury, Heinis, et al., 1986ΔGea(423 K) = 40.2 kcal/mol; ΔSea = -4.0 eu; B
1.804 ± 0.048IMREFukuda and McIver, 1985ΔGea(355 K) = -40.2 kcal/mol; ΔSea =-4.0, est. from data in Heinis, Chowdhury, et al., 1988; B
>0.799982ECDChen and Wentworth, 1983B
>0.598425ESCollins, Christophorou, et al., 1970B

Ionization energy determinations

IE (eV) Method Reference Comment
9.4PEMillefiori, Gulino, et al., 1990LL
9.67 ± 0.02PERedchenko, Freimanis, et al., 1980LLK
9.49PELauer, Schafer, et al., 1975LLK
9.56 ± 0.01PIPotapov and Sorokin, 1971LLK
9.60PEMillefiori, Gulino, et al., 1990Vertical value; LL

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4+15.7 ± 0.2?EIGrutzmacher and Lohmann, 1967RDSH


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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P., Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-, J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037 . [all data]

Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr., Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN], J. Am. Chem. Soc., 1985, 107, 2291. [all data]

Heinis, Chowdhury, et al., 1988
Heinis, T.; Chowdhury, S.; Scott, S.L.; Kebarle, P., Electron Affinities of Benzo-, Naphtho-, and Anthraquinones Determined from Gas-Phase Equilibria Measurements, J. Am. Chem. Soc., 1988, 110, 2, 400, https://doi.org/10.1021/ja00210a015 . [all data]

Chen and Wentworth, 1983
Chen, E.C.M.; Wentworth, W.E., Determination of molecular electron affinities using the electron capture detector in the pulse sampling mode at steady state, J. Phys. Chem., 1983, 87, 45. [all data]

Collins, Christophorou, et al., 1970
Collins, P.M.; Christophorou, L.G.; Chaney, E.L.; Carter, J.G., Energy Dependence of the Electron Attachment Cross Section and the Transient Negative Ion Lifetime for p-Benzoquinone and 1,4-naphthoquinone, Chem. Phys. Lett., 1970, 4, 10, 646, https://doi.org/10.1016/0009-2614(70)80108-7 . [all data]

Millefiori, Gulino, et al., 1990
Millefiori, S.; Gulino, A.; Casarin, M., UV Photoelectron spectra, reduction potentials and MO calculations of intramolecularly hydrogen-bonded naphtoquinones, J. Chim. Phys., 1990, 87, 317. [all data]

Redchenko, Freimanis, et al., 1980
Redchenko, V.V.; Freimanis, Y.F.; Dregeris, Y.Y., Photoelectron Spectroscopy of 2,3-Disubtituted naphthoquinones, J. Gen. Chem. USSR, 1980, 50, 1507, In original 1847. [all data]

Lauer, Schafer, et al., 1975
Lauer, G.; Schafer, W.; Schweig, A., Assignment of the four lowest ionized states of p-benzoquinone and the question of "lone pair" splitting in this system, Chem. Phys. Lett., 1975, 33, 312. [all data]

Potapov and Sorokin, 1971
Potapov, V.K.; Sorokin, V.V., Photoionization and ion-molecule reactions in quinones and alcohols, High Energy Chem., 1971, 5, 435, In original 487. [all data]

Grutzmacher and Lohmann, 1967
Grutzmacher, H.-F.; Lohmann, J., Massenspektrometrie instabiler organischer Molekule. I. Ionisations-potential und Bildungsenthalpie von Dehydrobenzol, Ann. Chem., 1967, 705, 81. [all data]


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