Trinitrotoluene

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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

Ionization energy determinations

IE (eV) Method Reference Comment
10.59 ± 0.04PIPotapov, Kardash, et al., 1972LLK

De-protonation reactions

C7H4N3O6- + Hydrogen cation = Trinitrotoluene

By formula: C7H4N3O6- + H+ = C7H5N3O6

Quantity Value Units Method Reference Comment
Δr315.6 ± 2.2kcal/molG+TSKoppel, Taft, et al., 1994gas phase; B
Quantity Value Units Method Reference Comment
Δr309.0 ± 2.0kcal/molIMREKoppel, Taft, et al., 1994gas phase; B
Δr323.0 ± 5.0kcal/molIMRBDzidic, Carroll, et al., 1974gas phase; B

References

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

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]

Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M., The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids, J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038 . [all data]

Dzidic, Carroll, et al., 1974
Dzidic, I.; Carroll, D.I.; Stillwell, R.N.; Horning, E.C., Gas phase reactions. Ionization by proton transfer to superoxide anions, J. Am. Chem. Soc., 1974, 96, 5258. [all data]


Notes

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