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Benzene, 1-iodo-2-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
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
Proton affinity (review)780.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity750.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.40PEBaidin, Misharev, et al., 1985LBLHLM
8.5 ± 0.1EITajima and Tsuchiya, 1972LLK
8.62 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
8.65PEBaidin, Misharev, et al., 1985Vertical value; LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5+14.3 ± 0.2C2H2+IEITajima and Tsuchiya, 1973LLK
C5H5+14.34 ± 0.15C2H2+IEITajima and Tsuchiya, 1972LLK
C7H7+11.1 ± 0.1?EITajima and Tsuchiya, 1972LLK
C7H7+11.3IEIYeo and Williams, 1970RDSH

De-protonation reactions

C7H6I- + Hydrogen cation = Benzene, 1-iodo-2-methyl-

By formula: C7H6I- + H+ = C7H7I

Quantity Value Units Method Reference Comment
Deltar1557. ± 13.kJ/molG+TSWenthold, Wierschke, et al., 1994gas phase; Between MeCN and FCH2CH2OH; B
Quantity Value Units Method Reference Comment
Deltar1527. ± 13.kJ/molIMRBWenthold, Wierschke, et al., 1994gas phase; Between MeCN and FCH2CH2OH; 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]

Baidin, Misharev, et al., 1985
Baidin, V.N.; Misharev, A.D.; Takhistov, V.V., Effect of alkyl substituents on the ionization potentials of halogenobenzenes, Zh. Org. Khim., 1985, 21, 817. [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]

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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