Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

1,5-Hexadiyne

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase ion energetics data

Go To: Top, References, Notes

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
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
9.93 ± 0.05EIRosenstock, McCulloh, et al., 1977LLK
9.98 ± 0.05PIRosenstock, McCulloh, et al., 1977LLK
9.90 ± 0.02PEBieri, Burger, et al., 1977LLK
9.87 ± 0.03EIGross and Aerni, 1973LLK
10.35EIMomigny, Brakier, et al., 1962RDSH
10.0PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
10.48PEBischof, Gleiter, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+12.17?EIMomigny, Brakier, et al., 1962RDSH
C4H2+15.02?EIMomigny, Brakier, et al., 1962RDSH
C4H3+15.45?EIMomigny, Brakier, et al., 1962RDSH
C4H4+10.42 ± 0.08C2H2PIRosenstock, McCulloh, et al., 1977LLK
C4H4+10.5 ± 0.1C2H2EIRosenstock, McCulloh, et al., 1977LLK
C4H4+11.4C2H2EIMomigny, Brakier, et al., 1962RDSH
C5H3+11.9 ± 0.2?PIKompe, Peel, et al., 1993LL
C6H4+11.17H2EIMomigny, Brakier, et al., 1962RDSH
C6H5+10.16 ± 0.08HPIRosenstock, McCulloh, et al., 1977LLK
C6H5+10.21 ± 0.03HEIGross and Aerni, 1973LLK
C6H5+11.47HEIMomigny, Brakier, et al., 1962RDSH

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.

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]

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]

Gross and Aerni, 1973
Gross, M.L.; Aerni, R.J., The unusual loss of hydrogen from ionized 1,5-hexadiyne, J. Am. Chem. Soc., 1973, 95, 7875. [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]

Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]

Bischof, Gleiter, et al., 1975
Bischof, P.; Gleiter, R.; Hopf, H.; Lenich, F.T., Photoelectron spectra of open chain C6H6 isomers, J. Am. Chem. Soc., 1975, 97, 5467. [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]


Notes

Go To: Top, Gas phase ion energetics data, References