Trifluoromethyl radical

• Formula: CF₃
• Molecular weight: 69.0059
• IUPAC Standard InChI: InChI=1S/CF3/c2-1(3)4 Copy

  
• IUPAC Standard InChIKey: WZKSXHQDXQKIQJ-UHFFFAOYSA-N Copy
• CAS Registry Number: 2264-21-3
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
• Data at other public NIST sites:
  • Electron-Impact Ionization Cross Sections (on physics web site)
  • Gas Phase Kinetics Database
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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, 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
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

Ionization energy determinations

Appearance energy determinations

Anion protonation reactions

CF₃^- +  =

By formula: CF₃^- + H⁺ = CHF₃

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, 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: Marilyn E. Jacox

State:   Ryd

State:   4s ²A₁'

State:   3p ²A₂

State:   4s

State:   X

Additional references: Jacox, 1994, page 215; Jacox, 1998, page 261; Fessenden and Schuler, 1965; Endo, Yamada, et al., 1982; Quick, Tiee, et al., 1985; Dreyfus and Urbach, 1985; Hermann, 1990

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Ehlert, 1969
Ehlert, T.C., Bonding in C₁ and C₂ fluroides, J. Phys. Chem., 1969, 73, 949-953. [all data]

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 CF_x (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, 2
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]

Basco and Hathorn, 1971
Basco, N.; Hathorn, F.G.M., The electronic absorption spectrum of the trifluoromethyl radical, Chem. Phys. Lett., 1971, 8, 3, 291, https://doi.org/10.1016/0009-2614(71)85015-7 . [all data]

Duignan, Hudgens, et al., 1982
Duignan, M.T.; Hudgens, J.W.; Wyatt, J.R., Multiphoton ionization of the trifluoromethyl radical, J. Phys. Chem., 1982, 86, 21, 4156, https://doi.org/10.1021/j100218a013 . [all data]

Glanzer, Maier, et al., 1980
Glanzer, K.; Maier, M.; Troe, J., Shock-wave study of the high-temperature uv absorption and the recombination of trifluoromethyl radicals, J. Phys. Chem., 1980, 84, 13, 1681, https://doi.org/10.1021/j100450a004 . [all data]

Suto and Washida, 1983
Suto, M.; Washida, N., Emission spectra of CF3 radicals. I. UV and visible emission spectra of CF3 observed in the VUV photolysis and the metastable argon atom reaction of CF3H, J. Chem. Phys., 1983, 78, 3, 1007, https://doi.org/10.1063/1.444899 . [all data]

Suto and Washida, 1983, 2
Suto, M.; Washida, N., Emission spectra of CF3 radicals. II. Analysis of the UV emission spectrum of CF3 radicals, J. Chem. Phys., 1983, 78, 3, 1012, https://doi.org/10.1063/1.444900 . [all data]

Suto, Washida, et al., 1983
Suto, M.; Washida, N.; Akimoto, H.; Nakamura, M., Emission spectra of CF3 radicals. III. Spectra and quenching of CF3 emission bands produced in the VUV photolyses of CF3Cl and CF3Br, J. Chem. Phys., 1983, 78, 3, 1019, https://doi.org/10.1063/1.444901 . [all data]

Washida, Suto, et al., 1983
Washida, N.; Suto, M.; Nagase, S.; Nagashima, U.; Morokuma, K., Emission spectra of CF3 radicals. IV. Excitation spectra, quantum yields, and potential energy surfaces of the CF3 fluorescences, J. Chem. Phys., 1983, 78, 3, 1025, https://doi.org/10.1063/1.444902 . [all data]

Suto and Lee, 1983
Suto, M.; Lee, C., Emission spectra of CF3 radicals. V. Photodissociation of CF3H, CF3Cl, and CF3Br by vacuum ultraviolet, J. Chem. Phys., 1983, 79, 3, 1127, https://doi.org/10.1063/1.445914 . [all data]

Ohoyama, Kasai, et al., 1986
Ohoyama, H.; Kasai, T.; Ohashi, K.; Hirata, Y.; Kuwata, K., Chemiluminescence of CF3 in the visible region from the crossed beam reaction of Ar(3P2,0) with CF3H, Chem. Phys. Lett., 1986, 131, 1-2, 20, https://doi.org/10.1016/0009-2614(86)80510-3 . [all data]

Creasey, Lambert, et al., 1990
Creasey, J.C.; Lambert, I.R.; Tuckett, R.P.; Hopkirk, A., Vacuum UV spectroscopy and dynamics of CHF, Mol. Phys., 1990, 71, 6, 1355, https://doi.org/10.1080/00268979000102531 . [all data]

Flamm, 1980
Flamm, D.L., Mechanisms of radical production in radiofrequency discharges of CF3Cl, CF3Br, and certain other plasma etchants: Spectrum of a transient species, J. Appl. Phys., 1980, 51, 11, 5688, https://doi.org/10.1063/1.327567 . [all data]

Carlson and Pimentel, 1966
Carlson, G.A.; Pimentel, G.C., Infrared Detection of Gaseous Trifluoromethyl Radical, J. Chem. Phys., 1966, 44, 10, 4053, https://doi.org/10.1063/1.1726574 . [all data]

Bozlee and Nibler, 1986
Bozlee, B.J.; Nibler, J.W., Coherent anti-Stokes Raman spectra study of CF3 and NO photofragments of CF3NO, J. Chem. Phys., 1986, 84, 7, 3798, https://doi.org/10.1063/1.450090 . [all data]

Snelson, 1970
Snelson, A., High Temp. Sci., 1970, 2, 70. [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]

Milligan, Jacox, et al., 1966
Milligan, D.E.; Jacox, M.E.; Comeford, J.J., Infrared Spectrum of the Free Radical CF3 Isolated in Inert Matrices, J. Chem. Phys., 1966, 44, 10, 4058, https://doi.org/10.1063/1.1726578 . [all data]

Milligan and Jacox, 1968
Milligan, D.E.; Jacox, M.E., Matrix-Isolation Study of the Reaction of Atomic and Molecular Fluorine with Carbon Atoms. The Infrared Spectra of Normal and 13C-Substituted CF2 and CF3, J. Chem. Phys., 1968, 48, 5, 2265, https://doi.org/10.1063/1.1669423 . [all data]

Yamada and Hirota, 1983
Yamada, C.; Hirota, E., Infrared diode laser spectroscopy of the CF3 ν3 band, J. Chem. Phys., 1983, 78, 4, 1703, https://doi.org/10.1063/1.444969 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [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]

Fessenden and Schuler, 1965
Fessenden, R.W.; Schuler, R.H., ESR Spectra and Structure of the Fluorinated Methyl Radicals, J. Chem. Phys., 1965, 43, 8, 2704, https://doi.org/10.1063/1.1697199 . [all data]

Endo, Yamada, et al., 1982
Endo, Y.; Yamada, C.; Saito, S.; Hirota, E., The microwave spectrum of the trifluoromethyl radical, J. Chem. Phys., 1982, 77, 7, 3376, https://doi.org/10.1063/1.444279 . [all data]

Quick, Tiee, et al., 1985
Quick, C.R., Jr.; Tiee, J.J.; Preses, J.; Weston, R.E., Jr., Fluorescence lifetime and quenching rate measurements of the ultraviolet and visible emission bands of the CF3 radical, Chem. Phys. Lett., 1985, 114, 4, 371, https://doi.org/10.1016/0009-2614(85)85101-0 . [all data]

Dreyfus and Urbach, 1985
Dreyfus, R.W.; Urbach, L., Fluorescence of CF3* radicals, Chem. Phys. Lett., 1985, 114, 4, 376, https://doi.org/10.1016/0009-2614(85)85102-2 . [all data]

Hermann, 1990
Hermann, R., Radiat. Phys. Chem., 1990, 36, 227. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  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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