Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Benzene, 1,3,5-trichloro-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase ion energetics data

Go To: Top, References, Notes

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
Deltar1545. ± 8.8kJ/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: 1,3,5-trichlorobenzene.; B
Quantity Value Units Method Reference Comment
Deltar1510. ± 8.4kJ/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: 1,3,5-trichlorobenzene.; 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]

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]


Notes

Go To: Top, Gas phase ion energetics data, References