Benzvalene


Reaction thermochemistry 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

Benzvalene = Benzene

By formula: C6H6 = C6H6

Quantity Value Units Method Reference Comment
Δr-67.5 ± 0.3kcal/molCisoTurro, Renner, et al., 1976liquid phase

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 compiled as indicated in comments:
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

View reactions leading to C6H6+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.1PERosenstock, Dannacher, et al., 1982LBLHLM
8.54 ± 0.04PEHarman, Kent, et al., 1977Vertical value; LLK
8.55PEBischof, Gleiter, et al., 1976Vertical value; LLK

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Turro, Renner, et al., 1976
Turro, N.J.; Renner, C.A.; Katz, T.J.; Wiberg, K.B.; Connon, H.A., Kinetics and thermochemistry of the rearrangement of benzvalene to benzene. An energy sufficient but non-chemiluminescent reaction, Tetrahedron Lett., 1976, 4133-4136. [all data]

Rosenstock, Dannacher, et al., 1982
Rosenstock, H.M.; Dannacher, J.; Liebman, J.F., The role of excited electronic states in ion fragmentation: C6H6+, Radiat. Phys. Chem., 1982, 20, 7. [all data]

Harman, Kent, et al., 1977
Harman, P.J.; Kent, J.E.; Gan, T.H.; Peel, J.B.; Willett, G.D., The photoelectron spectrum of benzvalene, J. Am. Chem. Soc., 1977, 99, 943. [all data]

Bischof, Gleiter, et al., 1976
Bischof, P.; Gleiter, R.; Hafner, K.; Kobayashi, M.; Spanget-Larsen, J., Polarized absorption and photoelectron spectra of aceheptylene, 3,5-dimethylaceheptylene and 3,5,8,10-tetramethylaceheptylene, Ber. Bunsen-Ges. Phys. Chem., 1976, 80, 532. [all data]


Notes

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