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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:
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

View reactions leading to C6H6+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.90 ± 0.05PIRosenstock, McCulloh, et al., 1977LLK
8.92PEHeilbronner, Jones, et al., 1977LLK
8.92 ± 0.02PEBieri, Burger, et al., 1977LLK
9.0 ± 0.1EIReeher, Flesch, et al., 1976LLK
8.91PEBrogli, Heilbronner, et al., 1973LLK
9.20EIMomigny, Brakier, et al., 1962RDSH
11.51 ± 0.02SPrice and Walsh, 1945RDSH
9.08PEBieri and Asbrink, 1980Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+25.70?EIMomigny, Brakier, et al., 1962RDSH
C3H3+11.99?EIMomigny, Brakier, et al., 1962RDSH
C4H2+14.6 ± 0.1C2H4PIPECODannacher, Stadelmann, et al., 1981LLK
C4H2+14.6 ± 0.1C2H4PIDannacher, 1978LLK
C4H3+14.1 ± 0.1C2H3PIDannacher, 1978LLK
C4H3+15.04?EIMomigny, Brakier, et al., 1962RDSH
C4H4+11.3 ± 0.2C2H2PIRosenstock, McCulloh, et al., 1977LLK
C4H4+12.12C2H2EIMomigny, Brakier, et al., 1962RDSH
C5H3+12.3 ± 0.1CH3PIKompe, Peel, et al., 1993LL
C5H3+13.55CH3EIMomigny, Brakier, et al., 1962RDSH
C6H3+17.99H2+HEIMomigny, Brakier, et al., 1962RDSH
C6H4+11.35H2EIMomigny, Brakier, et al., 1962RDSH
C6H5+9.85HPIOhmichi, Malinovich, et al., 1989LL
C6H5+10.55 ± 0.09HPIRosenstock, McCulloh, et al., 1977LLK
C6H5+11.57HEIMomigny, Brakier, et al., 1962RDSH


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.

Rosenstock, McCulloh, et al., 1977
Rosenstock, H.M.; McCulloh, K.E.; Lossing, F.P., On the mechanisms of C6H6 ionization fragmentation, Int. J. Mass Spectrom. Ion Phys., 1977, 25, 327. [all data]

Heilbronner, Jones, et al., 1977
Heilbronner, E.; Jones, T.B.; Maier, J.P., 170. The ionization energies of di-n-alkyl diacetylenes, Helv. Chim. Acta, 1977, 60, 1697. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Reeher, Flesch, et al., 1976
Reeher, J.R.; Flesch, G.D.; Svec, H.J., The mass spectra and ionization potentials of the neutral fragments produced during the electron bombardment of aromatic compounds, Org. Mass Spectrom., 1976, 11, 154. [all data]

Brogli, Heilbronner, et al., 1973
Brogli, F.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E., 230. Die photoelektronen-spektren methyl-substituierter Acetylene, Helv. Chim. Acta, 1973, 56, 2171. [all data]

Momigny, Brakier, et al., 1962
Momigny, J.; Brakier, L.; D'Or, L., Comparaison entre les effets de l'impact electronique sur le benzene et sur les isomeres du benzene en chaine ouverte, Bull. Classe Sci. Acad. Roy. Belg., 1962, 48, 1002. [all data]

Price and Walsh, 1945
Price, W.C.; Walsh, A.D., The absorption spectra of triple bond molecules in the vacuum ultra violet, J. Chem. Soc. Faraday Trans., 1945, 41, 381. [all data]

Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]

Dannacher, Stadelmann, et al., 1981
Dannacher, J.; Stadelmann, J.P.; Vogt, J., Competition between dissociative and nondissociative decay of excited perdeutero-2,4-hexadiyne cations, J. Chem. Phys., 1981, 74, 2094. [all data]

Dannacher, 1978
Dannacher, J., Photoelectron-photoion-coincidence measurements on 2,4-hexadiyne, Chem. Phys., 1978, 29, 339. [all data]

Kompe, Peel, et al., 1993
Kompe, B.; Peel, J.B.; Traeger, J.C., A theoretical and experimental study of the structures and stabilities of the [C5H3]+ cation, Org. Mass Spectrom., 1993, 28, 1253. [all data]

Ohmichi, Malinovich, et al., 1989
Ohmichi, N.; Malinovich, Y.; Ziesel, J.P.; Lifshitz, C., Time-dependent mass spectra and breakdown graphs. 12. Competitive dissociative isomerizations of the 2,4-hexadiyne cation, J. Phys. Chem., 1989, 93, 2491. [all data]


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