CF3CO2 anion


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 by: John E. Bartmess

Electron affinity of neutral species

EAneutral (eV) Method Reference Comment
4.46 ± 0.18D-EACaldwell, Renneboog, et al., 1989 

Protonation reactions

CF3CO2 anion + Hydrogen cation = Trifluoroacetic acid

By formula: C2F3O2- + H+ = C2HF3O2

Quantity Value Units Method Reference Comment
Δr323.8 ± 2.9kcal/molG+TSCaldwell, Renneboog, et al., 1989gas phase
Δr322.8 ± 2.9kcal/molG+TSJinfeng, Topsom, et al., 1988gas phase; value altered from reference due to change in acidity scale
Δr322.8 ± 4.1kcal/molG+TSCumming and Kebarle, 1978gas phase
Quantity Value Units Method Reference Comment
Δr317.4 ± 2.0kcal/molIMRECaldwell, Renneboog, et al., 1989gas phase
Δr316.4 ± 2.0kcal/molIMREJinfeng, Topsom, et al., 1988gas phase; value altered from reference due to change in acidity scale
Δr316.3 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase

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

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Clustering reactions

CF3CO2 anion + Water = (CF3CO2 anion • Water)

By formula: C2F3O2- + H2O = (C2F3O2- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr13.8 ± 1.5kcal/molN/ABlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr13.7 ± 1.0kcal/molN/AMeot-Ner and Sieck, 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr23.9cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr6.80 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr6.5 ± 1.6kcal/molTDAsMeot-Ner and Sieck, 1986gas phase; B

(CF3CO2 anion • Water) + Water = (CF3CO2 anion • 2Water)

By formula: (C2F3O2- • H2O) + H2O = (C2F3O2- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr11.7 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Quantity Value Units Method Reference Comment
Δr4.70 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; 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.

Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P., Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria, Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092 . [all data]

Jinfeng, Topsom, et al., 1988
Jinfeng, C.; Topsom, R.D.; Headley, A.D.; Koppel, I.; Mishima, M.; Taft, R.W.; Veji, S., Acidities of Substituted Acetic Acids, J. Mol. Struct., 1988, 168, 141, https://doi.org/10.1016/0166-1280(88)80349-X . [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Blades, Klassen, et al., 1995
Blades, A.T.; Klassen, J.S.; Kebarle, P., Free Energies of Hydration in the Gas Phase on the Anions of Some Oxo Acids of C, N, S, P, Cl and I, J. Am. Chem. Soc., 1995, 117, 42, 10563, https://doi.org/10.1021/ja00147a019 . [all data]

Meot-Ner and Sieck, 1986
Meot-Ner, M.; Sieck, L.W., The ionic hydrogen bond and ion solvation. 5. OH...O- bonds. Gas phase solvation and clustering of alkoxide and carboxylate anions, J. Am. Chem. Soc., 1986, 108, 7525. [all data]


Notes

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