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Benzene, 1,2,4-trichloro-

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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
9.04 ± 0.03PERuscic, Klasinc, et al., 1981LLK

De-protonation reactions

C6H2Cl3- + Hydrogen cation = Benzene, 1,2,4-trichloro-

By formula: C6H2Cl3- + H+ = C6H3Cl3

Quantity Value Units Method Reference Comment
Deltar370.3 ± 2.1kcal/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: 1,2,4-trichlorobenzene. Anion assigned based on ab initio calculations.; B
Quantity Value Units Method Reference Comment
Deltar362.6 ± 2.0kcal/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: 1,2,4-trichlorobenzene. Anion assigned based on ab initio calculations.; 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.

Ruscic, Klasinc, et al., 1981
Ruscic, B.; Klasinc, L.; Wolf, A.; Knop, J.V., Photoelectron spectra of and Ab initio calculations on chlorobenzenes. 2. Trichlorobenzenes, tetrachlorobenzenes, and pentachlorobenzene, J. Phys. Chem., 1981, 85, 1490. [all data]

Schlosser, Marzi, et al., 2001
Schlosser, M.; Marzi, E.; Cottet, F.; Buker, H.H.; Nibbering, N.M.M., The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data, Chem. Eur. J., 2001, 7, 16, 3511-3516, https://doi.org/10.1002/1521-3765(20010817)7:16<3511::AID-CHEM3511>3.0.CO;2-U . [all data]


Notes

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