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Trifluoromethyl radical

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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 as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CF3+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
1.820 ± 0.050LPESDeyerl, Alconcel, et al., 2001Adiabatic EA, from vibrational structure of spectrum; B
1.90 ± 0.30NBAEDispert and Lacmann, 1978From CF4; B
2.820 ± 0.010PDRichardson, Stephenson, et al., 1975Stated electron affinity is the Vertical Detachment Energy; B
1.87003EIAEWang, Margrave, et al., 1973From CF4; B
1.80 ± 0.20EIAEThynne and MacNeil, 1970From CF3OF; B
2.00008EIAELifshitz and Grajower, 1969From C3F8. G3MP2B3 calculations indicate an EA of ca. 2.0 eV.; B
2.80 ± 0.20N/ASpyrou, Sauers, et al., 1983From CF4, relative to F- appearance energy; B
2.19999EIAEFranklin, Wang, et al., 1974From CF4; B
2.20 ± 0.30EIAEHarland and Franklin, 1974From CF4; B
>2.40 ± 0.50EIAEHarland and Franklin, 1974From C2F6; B
>2.05 ± 0.20EIAEHarland and Franklin, 1974From C3F8.; B
3.15 ± 0.20EIAELifshitz and Grajower, 1972From CF4; B
2.50211EIAEHarland and Thynne, 1970From (CF3)2CO; B
2.70 ± 0.20EIAEMacNeil and Thynne, 1970From CF4; B
2.10 ± 0.30EIAEThynne and MacNeil, 1970, 2From C2F4; B
<2.60185EIAEMacNeil and Thynne, 1969From C2F6; B
3.24997EIAEBibby and Carter, 1963From C2F6; B
1.97 ± 0.23SIPage and Goode, 1969The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.76IMBTsuji, Aizawa, et al., 1995LL
10.6EIGoto, Nakamura, et al., 1994LL
8.5 ± 0.8EITarnovsky and Becker, 1993LL
8.60 ± 0.07ENDFischer and Armentrout, 1990LL
9.3 ± 0.2EIKime, Driscoll, et al., 1987LBLHLM
8.9DERLoguinov, Takhistov, et al., 1981LLK
9.14DERBerman, Beauchamp, et al., 1981LLK
9.17PEAue and Bowers, 1979LLK
9.5DERSyrvatka, Gil'burd, et al., 1973LLK
9.11DERWalter, Lifshitz, et al., 1969RDSH
9.8 ± 0.2EIEhlert, 1969RDSH
9.25 ± 0.04PILifshitz and Chupka, 1967RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF+22.22FEIGoto, Nakamura, et al., 1994LL
CF+21.4F2EIGoto, Nakamura, et al., 1994LL
CF+21.4 ± 0.42FEITarnovsky, Kurunczi, et al., 1993LL
CF2+18.9FEIGoto, Nakamura, et al., 1994LL
CF2+17.1 ± 0.4FEITarnovsky, Kurunczi, et al., 1993LL

Anion protonation reactions

CF3- + Hydrogen cation = Fluoroform

By formula: CF3- + H+ = CHF3

Quantity Value Units Method Reference Comment
Deltar1582. ± 5.9kJ/molD-EADeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Deltar1577. ± 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 «DELTA»Hacid=379.9, «DELTA»Gacid=372.0; value altered from reference due to change in acidity scale; B
Deltar1573. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar1549. ± 6.3kJ/molH-TSDeyerl, Alconcel, et al., 2001gas phase; Adiabatic EA, from vibrational structure of spectrum; B
Deltar1545. ± 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 «DELTA»Hacid=379.9, «DELTA»Gacid=372.0; value altered from reference due to change in acidity scale; B

References

Go To: Top, 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]

Dispert and Lacmann, 1978
Dispert, H.; Lacmann, K., Negative ion formation in collisions between potassium and fluoro- and chloromethanes: Electron affinities and bond dissociation energies, Int. J. Mass Spectrom. Ion Phys., 1978, 28, 49. [all data]

Richardson, Stephenson, et al., 1975
Richardson, J.H.; Stephenson, L.M.; Brauman, J.I., Photodetachment of electrons from trifluoromethyl and trifluorosilyl ions the electron affinities of CF3 and SiF3, Chem. Phys. Lett., 1975, 30, 17. [all data]

Wang, Margrave, et al., 1973
Wang, J.L.-F.; Margrave, J.L.; Franklin, J.L., Interpretation of dissociative electron attachment processes for carbon and silicon tetrafluorides, J. Chem. Phys., 1973, 58, 5417. [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]

Lifshitz and Grajower, 1969
Lifshitz, C.; Grajower, R., Dissociative electron capture and dissociative ionization in perfluoropropane, Intern. J. Mass Spectrom. Ion Phys., 1969, 3, 211. [all data]

Spyrou, Sauers, et al., 1983
Spyrou, S.M.; Sauers, I.; Christophorou, L.G., Electron attachment to the perfluoroalkanes n-CnF2n+2 (n = 1-6) and i-C4F10, J. Chem. Phys., 1983, 78, 7200. [all data]

Franklin, Wang, et al., 1974
Franklin, J.L.; Wang, J.L.-F.; Bennett, S.L.; Harland, P.W.; Margrave, J.L., Studies of the energies of negative ions at high temperatures, Adv. Mass Spectrom., 1974, 6, 319. [all data]

Harland and Franklin, 1974
Harland, P.W.; Franklin, J.L., Partitioning of excess energy in dissociative resonance capture processes, J. Chem. Phys., 1974, 61, 1621. [all data]

Lifshitz and Grajower, 1972
Lifshitz, C.; Grajower, R., Dissociative electron capture and dissociative ionization in perfluorocyclobutane, Int. J. Mass Spectrom. Ion Phys., 1972, 10, 25. [all data]

Harland and Thynne, 1970
Harland, P.; Thynne, J.C.J., Positive and negative ion formation in hexafluoroacetone by electron impact, J. Phys. Chem., 1970, 74, 52. [all data]

MacNeil and Thynne, 1970
MacNeil, K.A.G.; Thynne, J.C.J., The Formation of Negative Ions by Electron Impact on Silicon Tetrafluoride and Carbon Tetrafluoride, Int. J. Mass Spectrom. Ion Phys., 1970, 3, 6, 455, https://doi.org/10.1016/0020-7381(70)80004-3 . [all data]

Thynne and MacNeil, 1970, 2
Thynne, J.C.J.; MacNeil, K.A.G., Ionisation of Tetrafluoroethylene by Electron Impact, Int. J. Mass Spectrom. Ion Phys., 1970, 5, 3-4, 329, https://doi.org/10.1016/0020-7381(70)80026-2 . [all data]

MacNeil and Thynne, 1969
MacNeil, K.A.G.; Thynne, J.C.J., Ionization and Dissociation of Hexafluoroethane, and of 1,1,1-Trifluoroethane and Fluoroform, by Electron Impact, Int. J. Mass Spectrom. Ion Phys., 1969, 2, 1, 1, https://doi.org/10.1016/0020-7381(69)80001-X . [all data]

Bibby and Carter, 1963
Bibby, M.M.; Carter, G., Ionization and dissociation in some fluorocarbon gases, J. Chem. Soc. Faraday Trans., 1963, 59, 2455. [all data]

Page and Goode, 1969
Page, F.M.; Goode, G.C., Negative Ions and the Magnetron., Wiley, NY, 1969. [all data]

Tsuji, Aizawa, et al., 1995
Tsuji, M.; Aizawa, M.; Nishimura, Y., Mass spectroscopic studies on ion-molecule reactions of CF3+ with benzene and toluene at near-thermal energy, Chem. Lett., 1995, 3, 211. [all data]

Goto, Nakamura, et al., 1994
Goto, M.; Nakamura, K.; Toyoda, H.; Sugai, H., Cross section measurements for electron-impact dissociation of CHF3 into neutral and ionic fragments, Jpn. J. Appl. Phys. Part 1, 1994, 33, 3602. [all data]

Tarnovsky and Becker, 1993
Tarnovsky, V.; Becker, K., Absolute partial cross sections for the parent ionization of the CFx (x = 1-3) free radicals by electron impact, J. Chem. Phys., 1993, 98, 7868. [all data]

Fischer and Armentrout, 1990
Fischer, E.R.; Armentrout, P.B., The appearance energy of CF3+ from CF4: Ion/molecule reactions related to the thermochemistry of CF3+., Int. J. Mass Spectrom. Ion Processes, 1990, 101, 1. [all data]

Kime, Driscoll, et al., 1987
Kime, Y.J.; Driscoll, D.C.; Dowben, P.A., The stability of the carbon tetrahalide ions, J. Chem. Soc. Faraday Trans. 2, 1987, 83, 403. [all data]

Loguinov, Takhistov, et al., 1981
Loguinov, Y.; Takhistov, V.V.; Vatlina, L.P., Photoionization studies of substituted trimethylamines, Org. Mass Spectrom., 1981, 16, 239. [all data]

Berman, Beauchamp, et al., 1981
Berman, D.W.; Beauchamp, J.L.; Thorne, L.R., Ion cyclotron resonance and photoionization investigations of the thermochemistry and reactions of ions derived from CF3I, Int. J. Mass Spectrom. Ion Phys., 1981, 39, 47. [all data]

Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T., Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements in Ions Chemistry,, ed. M.T. Bowers, 1979. [all data]

Syrvatka, Gil'burd, et al., 1973
Syrvatka, B.G.; Gil'burd, M.M.; Bel'ferman, A.L., Ion-dissociative processes of some halogen containing butadienes and particles structure, Zh. Org. Khim., 1973, 9, 1117. [all data]

Walter, Lifshitz, et al., 1969
Walter, T.A.; Lifshitz, C.; Chupka, W.A.; Berkowitz, J., Mass-spectrometric study of the photoionization of C2F4 and CF4, J. Chem. Phys., 1969, 51, 3531. [all data]

Ehlert, 1969
Ehlert, T.C., Bonding in C1 and C2 fluorides, J. Phys. Chem., 1969, 73, 949. [all data]

Lifshitz and Chupka, 1967
Lifshitz, C.; Chupka, W.A., Photoionization of the CF3 free radical, J. Chem. Phys., 1967, 47, 3439. [all data]

Tarnovsky, Kurunczi, et al., 1993
Tarnovsky, V.; Kurunczi, P.; Rogozhnikov, D.; Becker, K., Absolute cross sections for the dissociative electron impact ionization of the CFx (x=1-3) free radicals, Int. J. Mass Spectrom. Ion Processes, 1993, 128, 181. [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]


Notes

Go To: Top, Gas phase ion energetics data, References