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
Δr378.0 ± 1.4kcal/molD-EADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Δr377.0 ± 2.1kcal/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
Δr376.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Δr370.3 ± 1.5kcal/molH-TSDeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Δr369.2 ± 2.0kcal/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
Δr49.8 ± 2.4kcal/molN/ADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Δr50.9 ± 2.9kcal/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
Δr55.9 ± 2.7kcal/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
Δr3.4kcal/molPHPMSHiraoka, Nasu, et al., 1995gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26.cal/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
Δr3.4kcal/molPHPMSHiraoka, Nasu, et al., 1995gas phase; M
Quantity Value Units Method Reference Comment
Δr26.cal/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
Δr3.4kcal/molPHPMSHiraoka, Nasu, et al., 1995gas phase; M
Quantity Value Units Method Reference Comment
Δr25.cal/mol*KPHPMSHiraoka, Nasu, et al., 1995gas phase; M

CF3- + Tetrafluoromethane = (CF3- • Tetrafluoromethane)

By formula: CF3- + CF4 = (CF3- • CF4)

Quantity Value Units Method Reference Comment
Δr3.6kcal/molPHPMSHiraoka, Nasu, et al., 1995gas phase; M
Quantity Value Units Method Reference Comment
Δr22.cal/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
Δr378.0 ± 1.4kcal/molD-EADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum
Δr377.0 ± 2.1kcal/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
Δr376.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase
Quantity Value Units Method Reference Comment
Δr370.3 ± 1.5kcal/molH-TSDeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum
Δr369.2 ± 2.0kcal/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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