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Benzene, 1-bromo-3-methyl-

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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:
HL - Edward P. Hunter and Sharon G. Lias

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

Quantity Value Units Method Reference Comment
Proton affinity (review)782.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity752.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.77PEJohnstone and Mellon, 1973LLK
8.6 ± 0.1EITajima and Tsuchiya, 1972LLK
8.81 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5+15.2 ± 0.2C2H2+BrEITajima and Tsuchiya, 1973LLK
C5H5+15.20 ± 0.15C2H2+BrEITajima and Tsuchiya, 1972LLK
C7H7+<=10.99BrPIDunbar, Honovich, et al., 1988LL
C7H7+11.2 ± 0.1?EITajima and Tsuchiya, 1972LLK
C7H7+11.3BrEIYeo and Williams, 1970RDSH

De-protonation reactions

C7H6Br- + Hydrogen cation = Benzene, 1-bromo-3-methyl-

By formula: C7H6Br- + H+ = C7H7Br

Quantity Value Units Method Reference Comment
Deltar1563. ± 13.kJ/molG+TSWenthold, Wierschke, et al., 1994gas phase; Between MeOCH2CH2OH and tBuCH2OH, near CH2Cl2; B
Quantity Value Units Method Reference Comment
Deltar1533. ± 13.kJ/molIMRBWenthold, Wierschke, et al., 1994gas phase; Between MeOCH2CH2OH and tBuCH2OH, near CH2Cl2; 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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Johnstone and Mellon, 1973
Johnstone, R.A.W.; Mellon, F.A., Effects of induction and resonance in the calculation of ionization potentials of substituted benzenes by perturbation molecular orbital theory, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 36. [all data]

Tajima and Tsuchiya, 1972
Tajima, S.; Tsuchiya, T., The effects of the repeller voltage and the shield voltage on appearance potential measurements by electron impact, Shitsuryo Bunseki, 1972, 20, 117. [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]

Tajima and Tsuchiya, 1973
Tajima, S.; Tsuchiya, T., Energetics consideration of C5H5+ ions produced from various precursors by electron impact, Bull. Chem. Soc. Jpn., 1973, 46, 3291. [all data]

Dunbar, Honovich, et al., 1988
Dunbar, R.C.; Honovich, J.P.; Asamoto, B., Photodissociation thermochemistry as a probe of halotoluene ion potential surfaces, J. Phys. Chem., 1988, 92, 6935. [all data]

Yeo and Williams, 1970
Yeo, A.N.H.; Williams, D.H., Rearrangement in the molecular ions of halogenotoluenes prior to fragmentation in the mass spectrometer, Chem. Commun., 1970, 886. [all data]

Wenthold, Wierschke, et al., 1994
Wenthold, P.G.; Wierschke, S.G.; Nash, J.J.; Squires, R.R., Biradical thermochemistry from collision-induced dissociation threshold energy measurements .2. Experimental and theoretical studies of the Mechanism and Thermochemistry of Formation of alph, J. Am. Chem. Soc., 1994, 116, 16, 7378, https://doi.org/10.1021/ja00095a048 . [all data]


Notes

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