CF3O anion
- Formula: CF3O-
- Molecular weight: 85.0059
- CAS Registry Number: 57178-38-8
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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 by: John E. Bartmess
Electron affinity of neutral species
EAneutral (eV) | Method | Reference | Comment |
---|---|---|---|
4.39 ± 0.12 | D-EA | Huey, Dunlea, et al., 1996 | Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996 |
3.62 ± 0.11 | D-EA | Taft, Koppel, et al., 1990 | In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-. |
>3.86808 | IMRB | Huey, Dunlea, et al., 1996 | EA > NO3 |
3.70 ± 0.50 | EIAE | Spyrou, Hunter, et al., 1984 | From CF3OCF2H |
4.1313 | D-EA | Larson and McMahon, 1983 | 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. |
>1.90 ± 0.20 | EIAE | MacNeil and Thynne, 1972 | From CF3OOCF3 |
1.90 ± 0.10 | EIAE | Thynne and MacNeil, 1970 | From CF3OF |
1.34862 | SI | Page and Goode, 1969 | The Magnetron method, lacking mass analysis, is not considered reliable. |
Protonation reactions
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 329.8 ± 2.0 | kcal/mol | G+TS | Huey, Dunlea, et al., 1996 | gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996 |
ΔrH° | 347.5 ± 1.9 | kcal/mol | G+TS | Taft, Koppel, et al., 1990 | gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-. |
ΔrH° | <341.9 ± 1.8 | kcal/mol | D-EA | Huey, Dunlea, et al., 1996 | gas phase; EA > NO3 |
ΔrH° | 335.83 | kcal/mol | Acid | Larson and McMahon, 1983 | gas 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 |
ΔrG° | 323.0 ± 1.6 | kcal/mol | IMRB | Huey, Dunlea, et al., 1996 | gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996 |
ΔrG° | 340.7 ± 1.5 | kcal/mol | IMRB | Taft, Koppel, et al., 1990 | gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-. |
ΔrG° | 329.0 ± 1.2 | kcal/mol | H-TS | Larson and McMahon, 1983 | gas 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. |
Ion clustering data
Go To: Top, Gas phase ion energetics data, References, Notes
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
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
CF3O- + = CH2F3O2-
By formula: CF3O- + H2O = CH2F3O2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 6.8 ± 1.0 | kcal/mol | N/A | Amelynck, Van Bavel, et al., 2000 | gas phase |
References
Go To: Top, Gas phase ion energetics data, Ion clustering 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]
Spyrou, Hunter, et al., 1984
Spyrou, S.M.; Hunter, S.R.; Christophorou, L.G.,
Studies of Negative Ion Formation in Fluoroethers and Fluorosulphides using Low-Energy (10 eV) Electron Beam and Electron Swarm Techniques.,
J. Chem. Phys., 1984, 81, 10, 4481, https://doi.org/10.1063/1.447417
. [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]
MacNeil and Thynne, 1972
MacNeil, K.A.G.; Thynne, J.C.J.,
Negative ion formation at low electron energies by hexafluorodimethyl peroxide,
Int. J. Mass Spectrom. Ion Phys., 1972, 9, 135. [all data]
Thynne and MacNeil, 1970
Thynne, J.C.J.; MacNeil, K.A.G.,
Ionisation and dissociation of carbonyl fluoride and trifluoromethyl hypofluorite by electron impact,
Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 95. [all data]
Page and Goode, 1969
Page, F.M.; Goode, G.C.,
Negative Ions and the Magnetron., Wiley, NY, 1969. [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
Go To: Top, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
EAneutral Electron affinity of neutral species ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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