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Benzene, 1,3,5-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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)9.30 ± 0.06eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.33998ECDChen and Wentworth, 1981G3MP2B3 calculations indicate an EA of ca. -0.03 eV, and HOF(A-) = -3 kcal/mol; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.2PEMaier and Thommen, 1982LBLHLM
9.32 ± 0.03PERuscic, Klasinc, et al., 1981LLK
9.30PEKimura, Katsumata, et al., 1981LLK
9.34 ± 0.02PEMaier and Marthaler, 1978LLK
9.5 ± 0.15CTSVoigt and Reid, 1964RDSH
9.36PEStreets and Ceasar, 1973Vertical value; LLK

De-protonation reactions

C6H2Cl3- + Hydrogen cation = Benzene, 1,3,5-trichloro-

By formula: C6H2Cl3- + H+ = C6H3Cl3

Quantity Value Units Method Reference Comment
Deltar369.2 ± 2.1kcal/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: 1,3,5-trichlorobenzene.; B
Quantity Value Units Method Reference Comment
Deltar360.8 ± 2.0kcal/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: 1,3,5-trichlorobenzene.; 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.

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]

Maier and Thommen, 1982
Maier, J.P.; Thommen, F., Photoelectron-photoion coincidence studies of halobenzene cations in their excited electronic states, J. Chem. Phys., 1982, 77, 4427. [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]

Maier and Marthaler, 1978
Maier, J.P.; Marthaler, O., Emission spectra of the radical cations of 1,3-dichlorobenzene, 1,4-dichlorobenzene and 1,3,5-trichlorobenzene in the gas phase, Chem. Phys., 1978, 32, 419. [all data]

Voigt and Reid, 1964
Voigt, E.M.; Reid, C., Ionization potentials of substituted benzenes and their charge-transfer spectra with tetracyanoethylene, J. Am. Chem. Soc., 1964, 86, 3930. [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]


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