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1-Propene, 3-iodo-

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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

Ionization energy determinations

IE (eV) Method Reference Comment
9.27PITraeger, 1984LBLHLM
9.30PESchmidt and Schweig, 1973LLK
9.37PEBoschi and Salahub, 1972LLK
9.298SBoschi and Salahub, 1972LLK
9.25PEWorrell, 1974Vertical value; LLK
9.32PEBoschi and Salahub, 1974Vertical value; LLK
9.30PEMines and Thompson, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H5+9.80IPITraeger, 1984LBLHLM
C3H5+9.9 ± 0.1IEIBurgers, Holmes, et al., 1983LBLHLM

De-protonation reactions

C3H4I- + Hydrogen cation = 1-Propene, 3-iodo-

By formula: C3H4I- + H+ = C3H5I

Quantity Value Units Method Reference Comment
Deltar370.7 ± 2.1kcal/molG+TSPoutsma, Nash, et al., 1997gas phase; Stronger than MeCN, near FCH2CH2OH; B
Quantity Value Units Method Reference Comment
Deltar363.4 ± 2.0kcal/molIMRBPoutsma, Nash, et al., 1997gas phase; Stronger than MeCN, near FCH2CH2OH; 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.

Traeger, 1984
Traeger, J.C., A study of the allyl cation thermochemistry by photoionization mass spectrometry, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 259. [all data]

Schmidt and Schweig, 1973
Schmidt, H.; Schweig, A., Semiquantitative proof of hyperconjugation, Angew. Chem. Int. Ed. Engl., 1973, 12, 307. [all data]

Boschi and Salahub, 1972
Boschi, R.A.; Salahub, D.R., The far ultra-violet spectra of some branched chain iodo-alkanes, iodo-cycloalkanes, fluoro-iodoalkanes and iodo-alkenes, Mol. Phys., 1972, 24, 735. [all data]

Worrell, 1974
Worrell, C.W., The photoelectron and absorption spectra of allyl halides, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 359. [all data]

Boschi and Salahub, 1974
Boschi, R.A.A.; Salahub, D.R., The high resolution photoelectron spectra of some iodoalkanes, iodocycloalkanes, iodoalkenes, and fluoroiodohydrocarbons, Can. J. Chem., 1974, 52, 1217. [all data]

Mines and Thompson, 1973
Mines, G.W.; Thompson, H.W., Photoelectron spectra of vinyl and allyl halides, Spectrochim. Acta Part A, 1973, 29, 1377. [all data]

Burgers, Holmes, et al., 1983
Burgers, P.C.; Holmes, J.L.; Mommers, A.A.; Szulejko, J.E., The collisionally induced dissociation of allyl and 2-propenyl cations, Org. Mass Spectrom., 1983, 18, 596. [all data]

Poutsma, Nash, et al., 1997
Poutsma, J.C.; Nash, J.J.; Paulino, J.A.; Squires, R.R., Absolute Heats of Formation of Phenylcarbene and Vinylcarbene, J. Am. Chem. Soc., 1997, 119, 20, 4686, https://doi.org/10.1021/ja963918s . [all data]


Notes

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