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Methacrolein

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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 C4H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)193.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity185.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.92PEMasclet and Mouvier, 1978LLK

De-protonation reactions

C4H5O- + Hydrogen cation = Methacrolein

By formula: C4H5O- + H+ = C4H6O

Quantity Value Units Method Reference Comment
Deltar376.7 ± 3.1kcal/molG+TSKleingeld and Nibbering, 1984gas phase; Acid: 2-methylpropenal. Reprotonation to dimethyl ketene? G3MP2B3 calculations indicate a dHacid of 396 kcal/mol; B
Quantity Value Units Method Reference Comment
Deltar369.0 ± 3.0kcal/molIMRBKleingeld and Nibbering, 1984gas phase; Acid: 2-methylpropenal. Reprotonation to dimethyl ketene? G3MP2B3 calculations indicate a dHacid of 396 kcal/mol; B

C4H5O- + Hydrogen cation = Methacrolein

By formula: C4H5O- + H+ = C4H6O

Quantity Value Units Method Reference Comment
Deltar377.2 ± 3.1kcal/molG+TSBartmess and Burnham, 1984gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar370.2 ± 3.0kcal/molIMRBBartmess and Burnham, 1984gas phase; value altered from reference due to change in acidity scale; B
Deltar369.0 ± 3.0kcal/molIMRBKleingeld and Nibbering, 1984gas phase; 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]

Kleingeld and Nibbering, 1984
Kleingeld, J.C.; Nibbering, N.M.M., Negative Ion/Molecule Cycloaddition Reactions of 2-Methylpropenal in the Gas Phase, Recl. Trav. Chim. Pays-Bas, 1984, 103, 3, 87, https://doi.org/10.1002/recl.19841030303 . [all data]

Bartmess and Burnham, 1984
Bartmess, J.E.; Burnham, R., Effect of central substituents on the gas phase acidities of propenes, J. Org. Chem., 1984, 49, 1382. [all data]


Notes

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