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Difluoromethyl radical

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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 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

C6HF2MnO5 (g) = C5MnO5 (g) + Difluoromethyl radical (g)

By formula: C6HF2MnO5 (g) = C5MnO5 (g) + CHF2 (g)

Quantity Value Units Method Reference Comment
Deltar144. ± 15.kJ/molPIMSMartinho Simões and Beauchamp, 1990The reaction enthalpy was derived from the appearance energy of Mn(CO)5(+), 892.5 ± 4.8 kJ/mol, using Mn(CO)5(CHF2) as the neutral precursor, together with the adiabatic ionization energy of Mn(CO)5 radical, 749. ± 14. kJ/mol Martinho Simões and Beauchamp, 1990

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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to CHF2+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
1.21 ± 0.16D-EAGraul and Squires, 1990G2 calculations( Lee, Dyke, et al., 1998) predict «DELTA»Hacid = 399 kcal/mol; B

Ionization energy determinations

IE (eV) Method Reference Comment
10.5EIGoto, Nakamura, et al., 1994LL
8.78DERLias, Bartmess, et al., 1988LL
8.74PEAue and Bowers, 1979LLK
9.45DERSyrvatka, Gil'burd, et al., 1973LLK
<=8.90EILossing, 1972LLK
9.45EILossing, Kebarle, et al., 1959RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF+20.5H+FEIGoto, Nakamura, et al., 1994LL
CF+14.6HFEIGoto, Nakamura, et al., 1994LL
CF2+17.2HEIGoto, Nakamura, et al., 1994LL
CH+28.02FEIGoto, Nakamura, et al., 1994LL
CH+27.2F2EIGoto, Nakamura, et al., 1994LL
CHF+14.3FEIGoto, Nakamura, et al., 1994LL

Vibrational and/or electronic energy levels

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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 by: Marilyn E. Jacox

State:   F 3p


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

To = 49312 ± 10 gas Dearden, Hudgens, et al., 1992


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

a1 2 CF stretch 1365 ± 8 gas MPI Dearden, Hudgens, et al., 1992
3 CF2 scissors 660 ± 20 gas MPI Dearden, Hudgens, et al., 1992
b1 4 OPLA 1022 ± 1 gas MPI Dearden, Hudgens, et al., 1992

State:   X


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

a' 2 CF s-stretch 1164 s Ar IR Carver and Andrews, 1969
Jacox, 1980
3 Umbrella 949 ± 10 gas MPI Dearden, Hudgens, et al., 1992
a 5 HCF deform. 1317 m Ar IR Carver and Andrews, 1969
Jacox, 1980
6 CF a-stretch 1173 vs Ar IR Carver and Andrews, 1969
Jacox, 1980

Additional references: Jacox, 1994, page 176; Jacox, 2003, page 199; Fessenden and Schuler, 1965

Notes

mMedium
sStrong
vsVery strong
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Martinho Simões and Beauchamp, 1990
Martinho Simões, J.A.; Beauchamp, J.L., Chem. Rev., 1990, 90, 629. [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]

Lee, Dyke, et al., 1998
Lee, E.P.F.; Dyke, J.M.; Mayhew, C.A., Study of the OH-+CH2F2 reaction by selected ion flow tube experiments and ab initio calculations, J. Phys. Chem. A, 1998, 102, 43, 8349-8354, https://doi.org/10.1021/jp982224y . [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]

Lias, Bartmess, et al., 1988
Lias, S.G.; Bartmess, J.E.; Liebman, J.F.; Holmes, J.L.; Levin, R.D.; Mallard, W.G., Gas-phase ion and neutral thermochemistry, J. Phys. Chem. Ref. Data, Suppl. 1, 1988, 17, 1-861. [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]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLIV. Ionization potentials bond dissociation energies for chloro-and fluoromethyl radicals, Bull. Soc. Chim. Belg., 1972, 81, 125. [all data]

Lossing, Kebarle, et al., 1959
Lossing, F.P.; Kebarle, P.; DeSousa, J.B., Ionization potentials of alkyl and halogenated alkyl free radicals, 1959. [all data]

Dearden, Hudgens, et al., 1992
Dearden, D.V.; Hudgens, J.W.; Johnson, R.D., III; Tsai, B.P.; Kafafi, S.A., Spectroscopic and ab initio studies of difluoromethyl radicals and cations, J. Phys. Chem., 1992, 96, 2, 585, https://doi.org/10.1021/j100181a017 . [all data]

Carver and Andrews, 1969
Carver, T.G.; Andrews, L., Infrared Spectrum of the Difluoromethyl Radical in Solid Argon, J. Chem. Phys., 1969, 50, 12, 5100, https://doi.org/10.1063/1.1671024 . [all data]

Jacox, 1980
Jacox, M.E., Infrared spectroscopic study of the reaction of H atoms with CF2 in argon and nitrogen matrices, J. Mol. Spectrosc., 1980, 81, 2, 349, https://doi.org/10.1016/0022-2852(80)90198-8 . [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, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [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]


Notes

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