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

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
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 C7H9N+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)913.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity879.4kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
922.7 ± 7.8Wind, Papp, et al., 2005T = 298K; MM
924. ± 4.Cao and Holmes, 2000Authors recommend revision of Hunter and Lias, 1998 value based on their KM results, while results for other alkylamines are consistent with the Hunter and Lias, 1998 tabulated values.; MM

Protonation entropy at 298K

Protonation entropy (J/mol*K) Reference Comment
-3. ± 10.Wind, Papp, et al., 2005T = 298K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.49 ± 0.06EISelim, Rabbih, et al., 1987LBLHLM
8.8PEAue and Bowers, 1979LLK
8.73PEBodor, Dewar, et al., 1970RDSH
8.64 ± 0.05PIVilesov and Terenin, 1957RDSH
9.46PEDeshmukh, Dutta, et al., 1982Vertical value; LBLHLM
9.10 ± 0.01PEDebies and Rabalais, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH4N+10.08 ± 0.05C6H5EIHolmes and Lossing, 1984LBLHLM
C5H3+17.68 ± 0.13NH+C2H5EISelim, Rabbih, et al., 1989LL
C5H3+17.23 ± 0.11NH2+H2+C2H2EISelim, Rabbih, et al., 1989LL
C5H3+16. ± 0.NH2+C2H4EISelim, Rabbih, et al., 1989LL
C6H6+10.29 ± 0.05?EISelim, Rabbih, et al., 1992LL
C6H7+12.17 ± 0.06HCNEISelim, Rabbih, et al., 1987, 2LBLHLM
C7H6+12.06 ± 0.10NH3EISelim, Rabbih, et al., 1987, 3LBLHLM
C7H7+11.75 ± 0.06NH2EISelim, Rabbih, et al., 1987, 2LBLHLM
C7H7N+9.35 ± 0.07H2PIAkopyan, Vilesov, et al., 1962RDSH
C7H8N+9.25 ± 0.06HEISelim, Rabbih, et al., 1987LBLHLM
C7H8N+9.3 ± 0.1HPIAkopyan and Vilesov, 1964RDSH
C7H8N+9.21 ± 0.07HPIAkopyan, Vilesov, 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.

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]

Wind, Papp, et al., 2005
Wind, J.J.; Papp, L.; Happel, M.; Hahn, K.; Andriole, E.J.; Poutsma, J.C., Proton Affinity of beta-Oxalylaminoalanine (BOAA): Incorporation of Direct Entropy Correction into the Single-Reference Kinetic Method, J. Am. Soc. Mass Spectrom., 2005, 16, 1151. [all data]

Cao and Holmes, 2000
Cao, J.; Holmes, J.L., The proton affinity of amine-alkanes. A test case for the kinetic method, Int. J. Mass Spectrom., 2000, 195/196, 525. [all data]

Selim, Rabbih, et al., 1987
Selim, E.T.; Rabbih, M.A.; Fahmey, M.A., M and [M-1]+ ions formed for benzyl alcohol, benzyl amine and benzyl cyanide, Org. Mass Spectrom., 1987, 22, 381. [all data]

Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T., Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements in Ions Chemistry,, ed. M.T. Bowers, 1979. [all data]

Bodor, Dewar, et al., 1970
Bodor, N.; Dewar, M.J.S.; Jennings, W.B.; Worley, S.D., Photoelectron spectra of molecules-IV.Ionization potentials and heats of formation of some hydrazines and amines, Tetrahedron, 1970, 26, 4109. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Deshmukh, Dutta, et al., 1982
Deshmukh, P.; Dutta, T.K.; Hwang, J.L.-S.; Housecroft, C.E.; Fehlner, T.P., Photoelectron spectroscopic measurements of the relative charge on carbyne fragments bound to polynuclear cobalt carbonyl clusters, J. Am. Chem. Soc., 1982, 104, 1740. [all data]

Debies and Rabalais, 1974
Debies, T.P.; Rabalais, J.W., Photoelectron spectra of substituted benzenes. III. Bonding with Group V substituents, Inorg. Chem., 1974, 13, 308. [all data]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]

Selim, Rabbih, et al., 1989
Selim, E.T.M.; Rabbih, M.A.; Fahmey Ahmad, M.A.; Shalbi, A.S., Energetic study of [C5H3]+ fragment ion produced from some benzyl derivatives, Arab Gulf J. Sci. Res., 1989, 7, 53. [all data]

Selim, Rabbih, et al., 1992
Selim, E.T.M.; Rabbih, M.A.; Fahmey, M.A.; Hawash, M.F., Electron impact study of [C6H6]+ fragment ions produced from isomeric C7H9N precursors using the deconvoluted first differential technique and kinetic release measurements, Int. J. Mass Spectrom. Ion Processes, 1992, 113, 133. [all data]

Selim, Rabbih, et al., 1987, 2
Selim, E.T.M.; Rabbih, M.A.; Fahmey, M.A., A mass spectrometric study of [C7H7]+ and [C6H7]+ fragment ions obtained from benzyl alcohol, benzyl amine and benzyl cyanide, Egypt. J. Phys., 1987, 18, 37. [all data]

Selim, Rabbih, et al., 1987, 3
Selim, E.T.; Rabbih, M.A.; Rezk, A.M.H.; Fahmey, M.A., Energetics of [C7H6]+ fragment ion using electron impact technique, Indian J. Pure Appl. Phys., 1987, 25, 451. [all data]

Akopyan, Vilesov, et al., 1962
Akopyan, M.E.; Vilesov, F.I.; Terenin, A.N., A mass-spectroscopic study of the spectral dependence of the efficiency of photoionization of benzene derivatives, Dokl. Akad. Nauk SSSR 1961,140,1037 (Engl. Transl.: Soviet Phys. - Dokl., 1962, 6, 890). [all data]

Akopyan and Vilesov, 1964
Akopyan, M.E.; Vilesov, F.I., Excited states of positive ions and dissociative photoionization of aromatic amines, Dokl. Akad. Nauk SSSR, 1964, 158, 1386, In original 965. [all data]


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