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1-Butyne, 3,3-dimethyl-

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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 compiled as indicated in comments:
B - John E. Bartmess
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

View reactions leading to C6H10+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.86PIOrlov, Boganov, et al., 1985LBLHLM
9.80 ± 0.05EIWolkoff, Holmes, et al., 1980LLK
9.92 ± 0.02PEBieri, Burger, et al., 1977LLK
9.923 ± 0.010PECarlier, Dubois, et al., 1975LLK
10.67 ± 0.02EIMacLean and Sacher, 1974LLK
10.31 ± 0.04EIBock and Seidl, 1968RDSH
10.21PECabelli, Cowley, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+14.7C5H7EISenSharma and Franklin, 1973LLK
C5H7+9.86CH3PIOrlov, Boganov, et al., 1985LBLHLM
C5H7+9.90 ± 0.05CH3EIWolkoff, Holmes, et al., 1980LLK
C5H7+9.86 ± 0.05CH3PITakhistov, Khlebnikova, et al., 1980LLK
C5H7+10.76 ± 0.06CH3EIMacLean and Sacher, 1974LLK

De-protonation reactions

C6H9- + Hydrogen cation = 1-Butyne, 3,3-dimethyl-

By formula: C6H9- + H+ = C6H10

Quantity Value Units Method Reference Comment
Deltar378.0 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar370.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B


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.

Orlov, Boganov, et al., 1985
Orlov, V.M.; Boganov, A.M.; Siretskaya, T.V.; Takhistov, V.V., Thermochemical characteristics of the molecular and fragmentation ions of substituted tert-butylacetylenes, Izv. Akad. Nauk SSSR Ser. Khim., 1985, 12, 2795. [all data]

Wolkoff, Holmes, et al., 1980
Wolkoff, P.; Holmes, J.L.; Lossing, F.P., On the formation of cyclopentenium cations from all C6H10+ molecular ion structures, Can. J. Chem., 1980, 58, 251. [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]

Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G., Spectres de photoelectrons des alcynes, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]

MacLean and Sacher, 1974
MacLean, D.I.; Sacher, R.E., A study of some spectroscopic properties of Group IVA acetylides, J. Organomet. Chem., 1974, 74, 197. [all data]

Bock and Seidl, 1968
Bock, H.; Seidl, H., d-Orbital effects in siliconsubstituted «pi»-electron systems. Part XII. Some spectroscopic properties of alkyl and silyl acetylenes and polyacetylenes, J. Chem. Soc. B, 1968, 1158. [all data]

Cabelli, Cowley, et al., 1981
Cabelli, D.E.; Cowley, A.H.; Dewar, M.J.S., UPE studies of conjugation involving group 5A elements. 2. Substituted tert-butylacetylenes, J. Am. Chem. Soc., 1981, 103, 3290. [all data]

SenSharma and Franklin, 1973
SenSharma, D.K.; Franklin, J.L., Heat of formation of free radicals by mass spectrometry, J. Am. Chem. Soc., 1973, 95, 6562. [all data]

Takhistov, Khlebnikova, et al., 1980
Takhistov, V.; Khlebnikova, N.; Orlov, V., Photoionization study of energetic properties of cations formed with fragmentation of substituted acetylenes containing elements of IV B group, Org. React. Tartu, 1980, 17, 449. [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]


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