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2-Butenal

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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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C4H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)830.8kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity799.0kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.75PEMasclet and Mouvier, 1978LLK
9.73 ± 0.01PIWatanabe, 1957RDSH
9.86 ± 0.03PEKlessinger and Gunkel, 1978Vertical value; LLK

De-protonation reactions

C4H5O- + Hydrogen cation = 2-Butenal

By formula: C4H5O- + H+ = C4H6O

Quantity Value Units Method Reference Comment
Deltar1484. ± 8.8kJ/molG+TSBartmess and Kiplinger, 1986gas phase; Acid: CH3CH=CHCHO; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1456. ± 8.4kJ/molIMREBartmess and Kiplinger, 1986gas phase; Acid: CH3CH=CHCHO; 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]

Masclet and Mouvier, 1978
Masclet, P.; Mouvier, G., Etude par spectrometrie photoelectronique d'aldehydes et de cetones ethyleniques conjugues, J. Electron Spectrosc. Relat. Phenom., 1978, 14, 77. [all data]

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

Klessinger and Gunkel, 1978
Klessinger, M.; Gunkel, E., The electronic structure of polyenes and unsaturated carbonyl compounds, Tetrahedron, 1978, 34, 3591. [all data]

Bartmess and Kiplinger, 1986
Bartmess, J.E.; Kiplinger, J.P., 'Kinetic' vs. thermodynamic acidities of enones in the gas phase, J. Org. Chem., 1986, 51, 2173. [all data]


Notes

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