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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 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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C8H8+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
0.570 ± 0.030N/AMiller, Viggiano, et al., 2002B
0.550 ± 0.020IMREKato, Lee, et al., 1997B
0.650 ± 0.043LPESWenthold, Hrovat, et al., 1996EA(D4h COT) = 1.099 ± 0.01 eV. D4H is TS, 10-11 kcal/mol above GS D8h; B
0.58 ± 0.10CIDCDenault, Chen, et al., 1998entropy of attachment: -14.7±13 eu; B
<0.823919PDGygax, Peters, et al., 1979B
0.577 ± 0.043ECDWentworth and Ristau, 1969B

Ionization energy determinations

IE (eV) Method Reference Comment
8.03PEFu and Dunbar, 1978LLK
8.0PEBatich, Bischof, et al., 1973LLK
8.21PEDewar, Harget, et al., 1969Unpublished result of M.J.S. Dewar and S.D. Worley; RDSH
8.04PEAl-Joboury and Turner, 1964RDSH
7.99 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
8.43PEFu and Dunbar, 1978Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+13.40 ± 0.10?EIFranklin and Carroll, 1969RDSH
C4H2+17.11 ± 0.102C2H2+H2EIFranklin and Carroll, 1969RDSH
C4H3+18.16 ± 0.252C2H2+HEIFranklin and Carroll, 1969RDSH
C4H4+15.10 ± 0.102C2H2EIFranklin and Carroll, 1969RDSH
C5H3+16.41 ± 0.15C2H2+CH3?EIFranklin and Carroll, 1969RDSH
C6H5+14.58 ± 0.10C2H2+HEIFranklin and Carroll, 1969RDSH
C6H6+9.4 ± 0.05C2H2TRPILifshitz and Malinovich, 1984LBLHLM
C6H6+9.70 ± 0.12C2H2EIFranklin and Carroll, 1969RDSH
C8H6+11.70 ± 0.10H2EIFranklin and Carroll, 1969RDSH
C8H7+10.90 ± 0.10HEIFranklin and Carroll, 1969RDSH

De-protonation reactions

C8H7- + Hydrogen cation = 1,3,5,7-Cyclooctatetraene

By formula: C8H7- + H+ = C8H8

Quantity Value Units Method Reference Comment
Deltar1601. ± 12.kJ/molG+TSKato, Lee, et al., 1997gas phase; B
Quantity Value Units Method Reference Comment
Deltar1568. ± 10.kJ/molIMREKato, Lee, et al., 1997gas phase; 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.

Miller, Viggiano, et al., 2002
Miller, T.M.; Viggiano, A.A.; Miller, A.E.S., Electron attachment and detachment: Cyclooctatetraene, J. Phys. Chem. A, 2002, 106, 43, 10200-10204, https://doi.org/10.1021/jp0205214 . [all data]

Kato, Lee, et al., 1997
Kato, S.; Lee, H.S.; Gareyev, R.; Wenthold, P.G.; Lineberger, W.C.; DePuy, C.H.; Bierbaum, V.M., Experimental and Computational Studies of the Structures and Energetics of Cyclooctatetraene and Its Derivatives, J. Am. Chem. Soc., 1997, 119, 33, 7863, https://doi.org/10.1021/ja971433d . [all data]

Wenthold, Hrovat, et al., 1996
Wenthold, P.G.; Hrovat, D.A.; Borden, W.T.; Lineberger, W.C., Transition State Spectroscopy of Cyclooctatetraene, Science, 1996, 272, 5267, 1456, https://doi.org/10.1126/science.272.5267.1456 . [all data]

Denault, Chen, et al., 1998
Denault, J.W.; Chen, G.D.; Cooks, R.G., Electron affinity of 1,3,5,7-cyclooctatetraene determined by the kinetic method, J. Am. Soc. Mass Spectrom., 1998, 9, 11, 1141-1145, https://doi.org/10.1016/S1044-0305(98)00092-0 . [all data]

Gygax, Peters, et al., 1979
Gygax, R.; Peters, H.L.; Brauman, J.I., Photodetachment of electrons from anions of high symmetry. Electron photodetachment spectra of the cycloctatetraenyl and perinaphthenyl anions, J. Am. Chem. Soc., 1979, 101, 2567. [all data]

Wentworth and Ristau, 1969
Wentworth, W.E.; Ristau, W., Thermal Electron Attachment Involving a Change in Molecular Geometry, J. Phys. Chem., 1969, 73, 7, 2126, https://doi.org/10.1021/j100727a005 . [all data]

Fu and Dunbar, 1978
Fu, E.W.; Dunbar, R.C., Photodissociation spectroscopy and structural rearrangements in ions of cyclooctatetraene, styrene and related molecules, J. Am. Chem. Soc., 1978, 100, 2283. [all data]

Batich, Bischof, et al., 1973
Batich, C.; Bischof, P.; Heilbronner, E., The photoelectron spectra of cyclooctatetraene and its hydrogenated derivatives, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 333. [all data]

Dewar, Harget, et al., 1969
Dewar, M.J.S.; Harget, A.; Haselbach, E., Cyclooctatetraene and ions derived from it, J. Am. Chem. Soc., 1969, 91, 7521. [all data]

Al-Joboury and Turner, 1964
Al-Joboury, M.I.; Turner, D.W., Molecular photoelectron spectroscopy. Part II. A summary of ionization potentials, J. Chem. Soc., 1964, 4434. [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]

Franklin and Carroll, 1969
Franklin, J.L.; Carroll, S.R., The effect of molecular structure on ionic decomposition. I. An electron impact study of seven C8H8 isomers, J. Am. Chem. Soc., 1969, 91, 5940. [all data]

Lifshitz and Malinovich, 1984
Lifshitz, C.; Malinovich, Y., Time resolved photoionization mass spectrometry in the millisecond range, Int. J. Mass Spectrom. Ion Processes, 1984, 60, 99. [all data]


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