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Benzene, 1-ethynyl-4-methyl-

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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C9H8+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)203.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity196.6kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.48 ± 0.02PECarlier and Mouvier, 1979Vertical value; LLK
8.43PEGriebel, Hohlneicher, et al., 1974Vertical value; LLK

De-protonation reactions

C9H7- + Hydrogen cation = Benzene, 1-ethynyl-4-methyl-

By formula: C9H7- + H+ = C9H8

Quantity Value Units Method Reference Comment
Deltar371.7 ± 2.3kcal/molG+TSChabinyc and Brauman, 1999gas phase; reported as 365.2/372.8, relative to MeOH at 375.2; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar364.0 ± 2.0kcal/molIMREChabinyc and Brauman, 1999gas phase; reported as 365.2/372.8, relative to MeOH at 375.2; value altered from reference due to change in acidity scale; B

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.

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, https://doi.org/10.1063/1.556018 . [all data]

Carlier and Mouvier, 1979
Carlier, P.; Mouvier, G., Etude par spectrometrie de photoelectrons de la structure electronique des phenyl-alcynes conjugues, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 169-181. [all data]

Griebel, Hohlneicher, et al., 1974
Griebel, R.; Hohlneicher, G.; Dorr, F., A photoelectron spectroscopic study of benzonitrile, ethynylbenzene and some of its substituted derivatives, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 185. [all data]

Chabinyc and Brauman, 1999
Chabinyc, M.L.; Brauman, J.I., Hydrogen bond strength and acidity. Structural and energetic correlations for acetylides and alcohols, J. Phys. Chem. A, 1999, 103, 46, 9163-9166, https://doi.org/10.1021/jp992852v . [all data]


Notes

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