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Benzene, 1,2,4,5-tetrachloro-

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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
IE (evaluated)9.0eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.44999ECDChen and Wentworth, 1981B

Ionization energy determinations

IE (eV) Method Reference Comment
8.9PERuscic, Klasinc, et al., 1981LLK
9.07PEKimura, Katsumata, et al., 1981LLK
9.15 ± 0.03PERuscic, Klasinc, et al., 1981Vertical value; LLK
9.20 ± 0.05PEDougherty and McGlynn, 1977Vertical value; LLK
9.06PEStreets and Ceasar, 1973Vertical value; LLK

De-protonation reactions

C6HCl4- + Hydrogen cation = Benzene, 1,2,4,5-tetrachloro-

By formula: C6HCl4- + H+ = C6H2Cl4

Quantity Value Units Method Reference Comment
Deltar363.3 ± 2.1kcal/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: 1,2,3,5-tetrachlorobenzene. Anion assigned based on ab initio calculations.; B
Quantity Value Units Method Reference Comment
Deltar355.4 ± 2.0kcal/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: 1,2,3,5-tetrachlorobenzene. Anion assigned based on ab initio calculations.; B

C6HCl4- + Hydrogen cation = Benzene, 1,2,4,5-tetrachloro-

By formula: C6HCl4- + H+ = C6H2Cl4

Quantity Value Units Method Reference Comment
Deltar361.8 ± 2.1kcal/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: 1,2,4,5-tetrachlorobenzene.; B
Quantity Value Units Method Reference Comment
Deltar353.7 ± 2.0kcal/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: 1,2,4,5-tetrachlorobenzene.; B

References

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.

Chen and Wentworth, 1981
Chen, E.C.M.; Wentworth, W.E., Correlation and Prediction of Electron Capture Response from Molecular Parameters, J. Chromatogr., 1981, 217, 151, https://doi.org/10.1016/S0021-9673(00)88069-3 . [all data]

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]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Dougherty and McGlynn, 1977
Dougherty, D.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. 1,4-Benzoquinones, J. Am. Chem. Soc., 1977, 99, 3234. [all data]

Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the «pi» orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [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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