CF3 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 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- + Hydrogen cation = Fluoroform

By formula: CF3- + H+ = CHF3

Quantity Value Units Method Reference Comment
Δr1582. ± 5.9kJ/molD-EADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Δr1577. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas 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
Δr1573. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Δr1549. ± 6.3kJ/molH-TSDeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Δr1545. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas 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- • 4294967295Methylene, difluoro-) + Methylene, difluoro- = CF3-

By formula: (CF3- • 4294967295CF2) + CF2 = CF3-

Quantity Value Units Method Reference Comment
Δr208. ± 10.kJ/molN/ADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Δr213. ± 12.kJ/molN/ABartmess, Scott, et al., 1979gas 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
Δr234. ± 11.kJ/molCIDTPaulino and Squires, 1991gas phase; Neutral heat is based on a fluoroform acidity that may be too weak by up to 5 kcal/mol; B

(CF3- • 3Tetrafluoromethane) + Tetrafluoromethane = (CF3- • 4Tetrafluoromethane)

By formula: (CF3- • 3CF4) + CF4 = (CF3- • 4CF4)

Quantity Value Units Method Reference Comment
Δr14.kJ/molPHPMSHiraoka, Nasu, et al., 1995gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/AHiraoka, Nasu, et al., 1995gas phase; Entropy change calculated or estimated; M

(CF3- • 2Tetrafluoromethane) + Tetrafluoromethane = (CF3- • 3Tetrafluoromethane)

By formula: (CF3- • 2CF4) + CF4 = (CF3- • 3CF4)

Quantity Value Units Method Reference Comment
Δr14.kJ/molPHPMSHiraoka, Nasu, et al., 1995gas phase; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSHiraoka, Nasu, et al., 1995gas phase; M

(CF3- • Tetrafluoromethane) + Tetrafluoromethane = (CF3- • 2Tetrafluoromethane)

By formula: (CF3- • CF4) + CF4 = (CF3- • 2CF4)

Quantity Value Units Method Reference Comment
Δr14.kJ/molPHPMSHiraoka, Nasu, et al., 1995gas phase; M
Quantity Value Units Method Reference Comment
Δr100.J/mol*KPHPMSHiraoka, Nasu, et al., 1995gas phase; M

CF3- + Tetrafluoromethane = (CF3- • Tetrafluoromethane)

By formula: CF3- + CF4 = (CF3- • CF4)

Quantity Value Units Method Reference Comment
Δr15.kJ/molPHPMSHiraoka, Nasu, et al., 1995gas phase; M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KPHPMSHiraoka, Nasu, et al., 1995gas phase; M

Gas phase ion energetics data

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: John E. Bartmess

Protonation reactions

CF3- + Hydrogen cation = Fluoroform

By formula: CF3- + H+ = CHF3

Quantity Value Units Method Reference Comment
Δr1582. ± 5.9kJ/molD-EADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum
Δr1577. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas 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
Δr1573. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase
Quantity Value Units Method Reference Comment
Δr1549. ± 6.3kJ/molH-TSDeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum
Δr1545. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas 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

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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]


Notes

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