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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - 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

View reactions leading to C6H10+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.95 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)187.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity179.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.94PEKimura, Katsumata, et al., 1981LLK
8.94 ± 0.02PEBieri, Burger, et al., 1977LLK
8.95EILossing and Traeger, 1975LLK
8.94 ± 0.01PERang, Paldoia, et al., 1974LLK
9.57 ± 0.05EIPraet, 1970RDSH
8.99EILewis and Hamill, 1970RDSH
8.92PEDemeo and Yencha, 1970RDSH
8.95 ± 0.01PIDemeo and El-Sayed, 1970RDSH
8.94PEBischof and Heilbronner, 1970RDSH
8.92 ± 0.02EIWinters and Collins, 1969RDSH
8.95 ± 0.01PIWatanabe, 1957RDSH
9.09PELambert, Xue, et al., 1986Vertical value; LBLHLM
9.12PEKobayashi, 1978Vertical value; LLK
9.12PEHentrich, Gunkel, et al., 1974Vertical value; LLK
9.12PEClary, Lewis, et al., 1974Vertical value; LLK
9.11PEAsmus and Klessinger, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+13.45 ± 0.18?EIWinters and Collins, 1969RDSH
C3H5+13.68 ± 0.05?EIPraet, 1970RDSH
C3H5+12.12 ± 0.12?EIWinters and Collins, 1969RDSH
C4H5+13.31 ± 0.15?EIWinters and Collins, 1969RDSH
C4H6+11.91 ± 0.05C2H4EIPraet, 1970RDSH
C4H6+10.67 ± 0.06?EIWinters and Collins, 1969RDSH
C5H5+13.57 ± 0.11?EIWinters and Collins, 1969RDSH
C5H7+8.95CH3EILossing and Traeger, 1975, 2LLK
C5H7+10.27CH3EILossing and Traeger, 1975LLK
C5H7+11.22 ± 0.05CH3EIPraet, 1970RDSH
C5H7+10.18 ± 0.12CH3EIWinters and Collins, 1969RDSH
C6H7+12.13 ± 0.10H2+HEIWinters and Collins, 1969RDSH
C6H9+11.8 ± 0.05HEIPraet, 1970RDSH
C6H9+10.62 ± 0.07HEIWinters and Collins, 1969RDSH

De-protonation reactions

C6H9- + Hydrogen cation = Cyclohexene

By formula: C6H9- + H+ = C6H10

Quantity Value Units Method Reference Comment
Δr386.5 ± 5.1kcal/molG+TSLee and Squires, 1986gas phase; Between H2O, MeOH; B
Quantity Value Units Method Reference Comment
Δr379.0 ± 5.0kcal/molIMRBLee and Squires, 1986gas phase; Between H2O, MeOH; 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.

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, . [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [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]

Lossing and Traeger, 1975
Lossing, F.P.; Traeger, J.C., Stabilization in cyclopentadienyl, cyclopentenyl, and cyclopentyl cations, J. Am. Chem. Soc., 1975, 97, 1579. [all data]

Rang, Paldoia, et al., 1974
Rang, S.; Paldoia, P.; Talvari, A., Ionization potentials of unsaturated hydrocarbons. 2. Mono-substituted cyclopentenes and cyclohexenes, Eesti. NSV Tead. Akad. Toim., 1974, 354. [all data]

Praet, 1970
Praet, M.-Th., Ionisation et dissociation du 1-methyl-cyclopentene, du methylenecyclopentane et de quelques isomeres par impact d'electrons et de photons, Org. Mass Spectrom., 1970, 4, 65. [all data]

Lewis and Hamill, 1970
Lewis, D.; Hamill, W.H., Excited states of neutral molecular fragments from appearance potentials by electron impact in a mass spectrometer, J. Chem. Phys., 1970, 52, 6348. [all data]

Demeo and Yencha, 1970
Demeo, D.A.; Yencha, A.J., Photoelectron spectra of bicyclic and exocyclic olefins, J. Chem. Phys., 1970, 53, 4536. [all data]

Demeo and El-Sayed, 1970
Demeo, D.A.; El-Sayed, M.A., Ionization potential and structure of olefins, J. Chem. Phys., 1970, 52, 2622. [all data]

Bischof and Heilbronner, 1970
Bischof, P.; Heilbronner, E., Photoelektron-Spektren von Cycloalkenen und Cycloalkadienen, Helv. Chim. Acta, 1970, 53, 1677. [all data]

Winters and Collins, 1969
Winters, R.E.; Collins, J.H., Mass spectrometric studies of structural isomers. II.Mono- and bicyclic C6H10 molecules, Org. Mass Spectrom., 1969, 2, 299. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Lambert, Xue, et al., 1986
Lambert, J.B.; Xue, L.; Bosch, R.J.; Taba, K.M.; Marko, D.E.; Urano, S.; LeBreton, P.R., Through space interactions of double bonds by photoelectron spectroscopy, J. Am. Chem. Soc., 1986, 108, 7575. [all data]

Kobayashi, 1978
Kobayashi, T., A new rule for photoelectron angular distributions of molecules, Phys. Lett. A, 1978, 69, 31. [all data]

Hentrich, Gunkel, et al., 1974
Hentrich, G.; Gunkel, E.; Klessinger, M., Photoelektronenspektren organischer verbindungen. 4. Photoelektronenspektren ungesattigter carbonylverbindungen, J. Mol. Struct., 1974, 21, 231. [all data]

Clary, Lewis, et al., 1974
Clary, D.C.; Lewis, A.A.; Morland, D.; Murrell, J.N.; Heilbronner, E., Ionization potentials of cycloalkenes, J. Chem. Soc. Faraday Trans. 2, 1974, 70, 1889. [all data]

Asmus and Klessinger, 1974
Asmus, P.; Klessinger, M., Photoelectron spectra of organic compounds. VI. Exocyclic methylene compounds, Tetrahedron, 1974, 30, 2477. [all data]

Lossing and Traeger, 1975, 2
Lossing, F.P.; Traeger, J.C., Free radicals by mass spectrometry XLVI. Heats of formation of C5H7 and C5H9 radicals and cations., J. Am. Chem. Soc., 1975, 19, 9. [all data]

Lee and Squires, 1986
Lee, R.E.; Squires, R.R., Anionic homoaromaticity: A gas phase experimental study, J. Am. Chem. Soc., 1986, 105, 5078. [all data]


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