2-Propanone, 1,1,1,3,3,3-hexafluoro-

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Ion clustering 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Methyl cation + 2-Propanone, 1,1,1,3,3,3-hexafluoro- = (Methyl cation • 2-Propanone, 1,1,1,3,3,3-hexafluoro-)

By formula: CH3+ + C3F6O = (CH3+ • C3F6O)

Quantity Value Units Method Reference Comment
Δr245.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Chlorine anion + 2-Propanone, 1,1,1,3,3,3-hexafluoro- = (Chlorine anion • 2-Propanone, 1,1,1,3,3,3-hexafluoro-)

By formula: Cl- + C3F6O = (Cl- • C3F6O)

Quantity Value Units Method Reference Comment
Δr120. ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr95.8 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(t-C4H9OH), Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr73.6 ± 4.2kJ/molTDAsBofdanov and McMahon, 2002gas phase; B
Δr68.2 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Δr68.2kJ/molICRLarson and McMahon, 1984gas phase; switching reaction(Cl-)(C2H5)3B; M

Fluorine anion + 2-Propanone, 1,1,1,3,3,3-hexafluoro- = (Fluorine anion • 2-Propanone, 1,1,1,3,3,3-hexafluoro-)

By formula: F- + C3F6O = (F- • C3F6O)

Quantity Value Units Method Reference Comment
Δr208. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Δr174. ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

McMahon, Heinis, et al., 1988
McMahon, T.; Heinis, T.; Nicol, G.; Hovey, J.K.; Kebarle, P., Methyl Cation Affinities, J. Am. Chem. Soc., 1988, 110, 23, 7591, https://doi.org/10.1021/ja00231a002 . [all data]

Foster, Williamson, et al., 1974
Foster, M.S.; Williamson, A.D.; Beauchamp, J.L., Photoionization mass spectrometry of trans-azomethane, Int. J. Mass Spectrom. Ion Phys., 1974, 15, 429. [all data]

Bofdanov and McMahon, 2002
Bofdanov, B.; McMahon, T.B., Structures, Thermochemistry, and Infrared Spectra of Chloride Ion-Fluorinated Acetone Complexes and Neutral Fluorinated Acetones in the Gas Phase: Experiment and Theory, Int. J. Mass Spectrom., 2002, 219, 3, 593-613, https://doi.org/10.1016/S1387-3806(02)00745-5 . [all data]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ion cyclotron resonance halide-exchange equilibria, J. Phys. Chem., 1984, 88, 1083. [all data]

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study, J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034 . [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]


Notes

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