CF3 anion
- Formula: CF3-
- Molecular weight: 69.0065
- CAS Registry Number: 54128-17-5
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Reaction thermochemistry data
Go To: Top, Vibrational and/or electronic energy levels, References, Notes
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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Individual Reactions
CF3- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1582. ± 5.9 | kJ/mol | D-EA | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum; B |
| ΔrH° | 1577. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale; B |
| ΔrH° | 1573. ± 19. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1549. ± 6.3 | kJ/mol | H-TS | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum; B |
| ΔrG° | 1545. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale; B |
(CF3- • 4294967295) +
= CF3-
By formula: (CF3- • 4294967295CF2) + CF2 = CF3-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 208. ± 10. | kJ/mol | N/A | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum; B |
| ΔrH° | 213. ± 12. | kJ/mol | N/A | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale; B |
| ΔrH° | 234. ± 11. | kJ/mol | CIDT | Paulino and Squires, 1991 | gas phase; Neutral heat is based on a fluoroform acidity that may be too weak by up to 5 kcal/mol; B |
(CF3- • 3) +
= (CF3- • 4
)
By formula: (CF3- • 3CF4) + CF4 = (CF3- • 4CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 110. | J/mol*K | N/A | Hiraoka, Nasu, et al., 1995 | gas phase; Entropy change calculated or estimated; M |
(CF3- • 2) +
= (CF3- • 3
)
By formula: (CF3- • 2CF4) + CF4 = (CF3- • 3CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 110. | J/mol*K | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
(CF3- • ) +
= (CF3- • 2
)
By formula: (CF3- • CF4) + CF4 = (CF3- • 2CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 100. | J/mol*K | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
CF3- + = (CF3- •
)
By formula: CF3- + CF4 = (CF3- • CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 15. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 92. | J/mol*K | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
Vibrational and/or electronic energy levels
Go To: Top, Reaction thermochemistry 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: Marilyn E. Jacox
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| a1 | 1 | 1050.1 | w T | Ne | IR | Forney, Jacox, et al., 1994 | |
| e | 3 | CF3 stretch | 778.4 | m T | Ne | IR | Forney, Jacox, et al., 1994 |
Additional references: Jacox, 1998, page 263
Notes
| w | Weak |
| m | Medium |
| T | Tentative assignment or approximate value |
References
Go To: Top, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Deyerl, Alconcel, et al., 2001
Deyerl, H.J.; Alconcel, L.S.; Continetti, R.E.,
Photodetachment imaging studies of the electron affinity of CF3,
J. Phys. Chem. A, 2001, 105, 3, 552-557, https://doi.org/10.1021/jp003137k
. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Paulino and Squires, 1991
Paulino, J.A.; Squires, R.R.,
Carbene Thermochemistry from Collision-Induced Dissociation Threshold Energy Measurements - The Heats of Formation of X1A1 CF2 and X1A1 CCl2,
J. Am. Chem. Soc., 1991, 113, 15, 5573, https://doi.org/10.1021/ja00015a009
. [all data]
Graul and Squires, 1990
Graul, S.T.; Squires, R.R.,
Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions,
J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007
. [all data]
Hiraoka, Nasu, et al., 1995
Hiraoka, K.; Nasu, M.; Fujimaki, S.; Ignacio, E.W.; Yamabe, S.,
Weak Ion-Molecule Complexes of F-(CF4)n and CF3-(CF4)n,
Chem Phys. Let., 1995, 245, 1, 14, https://doi.org/10.1016/0009-2614(95)00980-I
. [all data]
Forney, Jacox, et al., 1994
Forney, D.; Jacox, M.E.; Irikura, K.K.,
Matrix isolation study of the interaction of excited neon atoms with CF4. Infrared spectra of CF+3 and CF-3,
J. Chem. Phys., 1994, 101, 10, 8290, https://doi.org/10.1063/1.468094
. [all data]
Jacox, 1998
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement A,
J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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