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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C6H6N2O2+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
0.95 ± 0.10IMREChowdhury, Kishi, et al., 1989«DELTA»Gea(423 K) = -21.0 kcal/mol, «DELTA»S = -2 eu est; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.31 ± 0.02PIPotapov, Kardash, et al., 1972LLK
8.80EICrable and Kearns, 1962RDSH
8.60PEKhalil, Meeks, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H6N+11.2 ± 0.1NO2EIBrown, 1970RDSH
C6H6NO+9.1 ± 0.1NOEIBrown, 1970RDSH

De-protonation reactions

C6H5N2O2- + Hydrogen cation = m-Nitroaniline

By formula: C6H5N2O2- + H+ = C6H6N2O2

Quantity Value Units Method Reference Comment
Deltar352.3 ± 2.1kcal/molG+TSTaft and Topsom, 1987gas phase; B
Quantity Value Units Method Reference Comment
Deltar345.0 ± 2.0kcal/molIMRETaft and Topsom, 1987gas 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.

Chowdhury, Kishi, et al., 1989
Chowdhury, S.; Kishi, H.; Dillow, G.W.; Kebarle, P., Electron Affinities of Substituted Nitrobenzenes, Can. J. Chem., 1989, 67, 4, 603, https://doi.org/10.1139/v89-091 . [all data]

Potapov, Kardash, et al., 1972
Potapov, V.K.; Kardash, I.E.; Sorokin, V.V.; Sokolov, S.A.; Evlasheva, T.I., Photoionization of heteroaromatic compounds, Khim. Vys. Energ., 1972, 6, 392. [all data]

Crable and Kearns, 1962
Crable, G.F.; Kearns, G.L., Effect of substituent groups on the ionization potentials of benzenes, J. Phys. Chem., 1962, 66, 436. [all data]

Khalil, Meeks, et al., 1973
Khalil, O.S.; Meeks, J.L.; McGlynn, S.P., Electronic spectroscopy of highly polar aromatics. VII. Photoelectron spectra of nitroanilines, J. Am. Chem. Soc., 1973, 95, 5876. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. IX. Competing [M-NO2] and [M-NO] reactions in substituted nitrobenzenes. Approximate activation energies from ionization and appearance potentials, Org. Mass Spectrom., 1970, 4, 533. [all data]

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]


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