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Trifluoromethyl radical

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Gas phase 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-470.28kJ/molReviewChase, 1998Data last reviewed in June, 1969
Deltafgas-429. ± 13.kJ/molEqkEhlert, 1969ALS
Quantity Value Units Method Reference Comment
gas,1 bar265.08J/mol*KReviewChase, 1998Data last reviewed in June, 1969

Gas Phase Heat Capacity (Shomate Equation)

Cp° = 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
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1000.1000. - 6000.
A 14.3932181.77879
B 156.58160.788132
C -140.5623-0.163525
D 45.976300.011545
E -0.000616-6.076340
F -480.3860-511.2597
G 241.6498339.5266
H -470.2816-470.2816
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1969 Data last reviewed in June, 1969

Reaction thermochemistry 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 by: José A. Martinho Simões

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C6F3MnO5 (g) = C5MnO5 (g) + Trifluoromethyl radical (g)

By formula: C6F3MnO5 (g) = C5MnO5 (g) + CF3 (g)

Quantity Value Units Method Reference Comment
Deltar182. ± 15.kJ/molPIMSMartinho Simões and Beauchamp, 1990The reaction enthalpy was derived from the appearance energy of Mn(CO)5(+), 931.1 ± 4.8 kJ/mol, using Mn(CO)5(CF3) as the neutral precursor, together with the adiabatic ionization energy of Mn(CO)5 radical, 749. ± 14. kJ/mol Martinho Simões and Beauchamp, 1990

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, 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:   Ryd


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

gas 139 165 Basco and Hathorn, 1971
Duignan, Hudgens, et al., 1982


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a2 2 OPLA 820 gas AB MPI Basco and Hathorn, 1971
Duignan, Hudgens, et al., 1982

State:   4s 2A1'


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 51665 T gas 4s2A1'-X 180 300 Glanzer, Maier, et al., 1980
Suto and Washida, 1983
Suto and Washida, 1983, 2
Suto, Washida, et al., 1983
Washida, Suto, et al., 1983
Suto and Lee, 1983
Ohoyama, Kasai, et al., 1986
Creasey, Lambert, et al., 1990

State:   3p 2A2


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 51600 T gas 3p-3s2A1' 450 750 Flamm, 1980
Suto and Washida, 1983
Suto, Washida, et al., 1983
Washida, Suto, et al., 1983
Creasey, Lambert, et al., 1990

State:   4s


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1' 1 Sym. stretch 804 T gas EM Suto and Washida, 1983, 2

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 CF stretch 1089 gas IR EM Carlson and Pimentel, 1966
Suto and Washida, 1983, 2
1 CF stretch 1089 gas CARS Bozlee and Nibler, 1986
1 CF stretch 1086 Ne IR Snelson, 1970
Forney, Jacox, et al., 1994
1 CF stretch 1087 s Ar IR Milligan, Jacox, et al., 1966
Milligan and Jacox, 1968
2 Umbrella 701 ± 3 gas IR EM Carlson and Pimentel, 1966
Suto and Washida, 1983, 2
2 Umbrella 701.4 Ne IR Snelson, 1970
Forney, Jacox, et al., 1994
2 Umbrella 703 m Ar IR Milligan, Jacox, et al., 1966
Milligan and Jacox, 1968
e 3 CF stretch 1260.16 gas IR DL Carlson and Pimentel, 1966
Yamada and Hirota, 1983
3 CF stretch 1253.8 Ne IR Snelson, 1970
Forney, Jacox, et al., 1994
3 CF stretch 1251 vs Ar IR Milligan, Jacox, et al., 1966
Milligan and Jacox, 1968
4 Deformation 508.7 Ne IR Snelson, 1970
Forney, Jacox, et al., 1994
4 Deformation 512 w Ar IR Milligan and Jacox, 1968

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

wWeak
mMedium
sStrong
vsVery strong
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase thermochemistry data, 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.

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]

Martinho Simões and Beauchamp, 1990
Martinho Simões, J.A.; Beauchamp, J.L., Chem. Rev., 1990, 90, 629. [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 «nu»3 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, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References