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1,2-Butadiene

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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 C4H6+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)778.9kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity749.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.03PEBeez, Bieri, et al., 1973LLK
9.23 ± 0.02PIParr and Elder, 1968RDSH
9.33 ± 0.02PEBieri, Burger, et al., 1977Vertical value; LLK
9.0PEWhite, Carlson, et al., 1974Vertical value; LLK
9.33PEBrogli, Crandall, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+14.4 ± 0.2?EICollin and Lossing, 1957RDSH
C3H3+10.86 ± 0.04CH3PIParr and Elder, 1968RDSH
C4H5+11.04 ± 0.04HPIParr and Elder, 1968RDSH

De-protonation reactions

C4H5- + Hydrogen cation = 1,2-Butadiene

By formula: C4H5- + H+ = C4H6

Quantity Value Units Method Reference Comment
Deltar1608. ± 8.8kJ/molG+TSN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B
Quantity Value Units Method Reference Comment
Deltar1574. ± 8.4kJ/molIMREN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; 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]

Beez, Bieri, et al., 1973
Beez, M.; Bieri, G.; Bock, H.; Heilbronner, E., The ionization potentials of butadiene, hexatriene, andtheir methyl derivatives: evidence for through space interaction between double bond «pi»-orbitals and non-bonded pseudo-«pi» orbitals of methyl groups?, Helv. Chim. Acta, 1973, 56, 1028. [all data]

Parr and Elder, 1968
Parr, A.C.; Elder, F.A., Photoionization of 1,3butadiene, 1,2-butadiene, allene, and propyne, J. Chem. Phys., 1968, 49, 2659. [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]

White, Carlson, et al., 1974
White, R.M.; Carlson, T.A.; Spears, D.P., Angular distribution of the photoelectron spectra for ethylene, propylene, butene and butadiene, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 59. [all data]

Brogli, Crandall, et al., 1973
Brogli, F.; Crandall, J.K.; Heilbronner, E.; Kloster-Jensen, E.; Sojka, S.A., The photoelectron spectra of methyl-substituted allenes and of tetramethyl-bisallenyl, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 455. [all data]

Collin and Lossing, 1957
Collin, J.; Lossing, F.P., Ionization and dissociation of allene, propyne, 1-butyne, and 1,2- and 1,3-butadienes by electron impact; the C3H3+ ion, J. Am. Chem. Soc., 1957, 79, 5848. [all data]


Notes

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