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

Benzene, 1,2-dichloro-

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
LL - Sharon G. Lias and Joel F. Liebman
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)9.06 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Deltaf(+) ion904.2kJ/molN/AN/A 
Quantity Value Units Method Reference Comment
DeltafH(+) ion,0K916.7kJ/molN/AN/A 

Electron affinity determinations

EA (eV) Method Reference Comment
0.093668ECDSteelhammer and Wentworth, 1969G3MP2B3 calculations indicate an EA of ca. -0.2 eV, unbound.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.06 ± 0.02PIPECOOlesik, Baer, et al., 1986LBLHLM
9.08 ± 0.03PERuscic, Klasinc, et al., 1981LLK
9.06 ± 0.02PEMaier and Marthaler, 1978LLK
9.08 ± 0.01EQLias and Ausloos, 1978LLK
9.07 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
9.06PIBralsford, Harris, et al., 1960RDSH
9.24PEFujisawa, Oonishi, et al., 1991Vertical value; LL
9.23PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.08PEStreets and Ceasar, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4Cl+12.35ClESTTakhistov and Ponomarev, 1994LL
C6H4Cl+12.92ClEITakhistov and Ponomarev, 1994Unpublished result of N.S.Khlebnikova, V.M.Orlov, D.A.Ponomarev, and V.V.Takhistov; LL

De-protonation reactions

C6H3Cl2- + Hydrogen cation = Benzene, 1,2-dichloro-

By formula: C6H3Cl2- + H+ = C6H4Cl2

Quantity Value Units Method Reference Comment
Deltar1578. ± 8.8kJ/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B
Quantity Value Units Method Reference Comment
Deltar1543. ± 8.4kJ/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; 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.

Steelhammer and Wentworth, 1969
Steelhammer, J.C.; Wentworth, W.E., Correlation of Electron Beam and Thermal Electron Attachment Studies for Some Chloro, Bromo, Iodo Aromatic Compounds, J. Chem. Phys., 1969, 51, 5, 1802, https://doi.org/10.1063/1.1672262 . [all data]

Olesik, Baer, et al., 1986
Olesik, S.; Baer, T.; Morrow, J.C., Dissociation rates of energy-selected dichloro- and dibromobenzene ions, J. Phys. Chem., 1986, 90, 3563. [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. 1. Chlorobenzene and dichlorobenzenes, J. Phys. Chem., 1981, 85, 1486. [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]

Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J., eIonization energies of organic compounds by equilibrium measurements, J. Am. Chem. Soc., 1978, 100, 6027. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C., The effect of fluorine on the electronic spectra and ionization potentials of molecules, Proc. Roy. Soc. (London), 1960, A258, 459. [all data]

Fujisawa, Oonishi, et al., 1991
Fujisawa, S.; Oonishi, I.; Masuda, S.; Ohno, K.; Harada, Y., Penning ionization electron spectroscopy of dichlorobenzenes, J. Phys. Chem., 1991, 95, 4250. [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]

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]

Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A., Isodesmic reactions and thermochemistry of ions, Org. Mass Spectrom., 1994, 29, 395. [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]


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