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CF3O anion


Reaction thermochemistry 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

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Individual Reactions

CF3O- + Hydrogen cation = Carbonic difluoride

By formula: CF3O- + H+ = CF2O

Quantity Value Units Method Reference Comment
Deltar329.8 ± 2.0kcal/molG+TSHuey, Dunlea, et al., 1996gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996
Deltar347.5 ± 1.9kcal/molG+TSTaft, Koppel, et al., 1990gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-.
Deltar<341.9 ± 1.8kcal/molD-EAHuey, Dunlea, et al., 1996gas phase; EA > NO3
Deltar335.83kcal/molAcidLarson and McMahon, 1983gas 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.
Quantity Value Units Method Reference Comment
Deltar323.0 ± 1.6kcal/molIMRBHuey, Dunlea, et al., 1996gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996
Deltar340.7 ± 1.5kcal/molIMRBTaft, Koppel, et al., 1990gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-.
Deltar329.0 ± 1.2kcal/molH-TSLarson and McMahon, 1983gas 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.

CF3O- + Water = CH2F3O2-

By formula: CF3O- + H2O = CH2F3O2-

Quantity Value Units Method Reference Comment
Deltar6.8 ± 1.0kcal/molN/AAmelynck, Van Bavel, et al., 2000gas phase

References

Go To: Top, Reaction thermochemistry data, Notes

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

Huey, Dunlea, et al., 1996
Huey, L.G.; Dunlea, E.J.; Howard, C.J., Gas-Phase Acidity of CF3OH, J. Phys. Chem., 1996, 100, 16, 6504, https://doi.org/10.1021/jp953058m . [all data]

Segovia and Ventura, 1997
Segovia, M.; Ventura, O.N., Density functional and G2 study of the strength of the OH bond in CF3OH, Chem. Phys. Lett., 1997, 277, 5-6, 490-496, https://doi.org/10.1016/S0009-2614(97)00860-9 . [all data]

Burk, Koppel, et al., 2000
Burk, P.; Koppel, I.A.; Rummel, A.; Trummal, A., Can O-H acid be more acidic than its S-H analog? A G2 study of fluoromethanols and fluoromethanethiols, J. Phys. Chem. A, 2000, 104, 7, 1602-1607, https://doi.org/10.1021/jp993487a . [all data]

Chyall and Squires, 1996
Chyall, L.J.; Squires, R.R., The Proton Affinity and Absolute Heat of Formation of Trifluoromethanpl, J. Phys. Chem., 1996, 100, 16435. [all data]

Taft, Koppel, et al., 1990
Taft, R.W.; Koppel, I.J.; Topsom, R.D.; Anvia, F., Acidities of OH Compounds, including Alcohols, Phenols, Carboxylic Acids, and Mineral Acids, J. Am. Chem. Soc., 1990, 112, 6, 2047, https://doi.org/10.1021/ja00162a001 . [all data]

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [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]

Amelynck, Van Bavel, et al., 2000
Amelynck, C.; Van Bavel, A.M.; Schoon, N.; Arijs, E., Gas phase reactions of CF3O- and CF3O-center dot H2O and their relevance to the detection of stratospheric HCl, Int. J. Mass Spectrom., 2000, 202, 1-3, 207-216, https://doi.org/10.1016/S1387-3806(00)00244-X . [all data]


Notes

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