Difluoromethyl radical
- Formula: CHF2
- Molecular weight: 51.0154
- IUPAC Standard InChI: InChI=1S/CHF2/c2-1-3/h1H
- IUPAC Standard InChIKey: JNCMHMUGTWEVOZ-UHFFFAOYSA-N
- CAS Registry Number: 2670-13-5
- Chemical structure:
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Reaction 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 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) + (g)
By formula: C6HF2MnO5 (g) = C5MnO5 (g) + CHF2 (g)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 34.4 ± 3.6 | kcal/mol | PIMS | Martinho Simões and Beauchamp, 1990 | The reaction enthalpy was derived from the appearance energy of Mn(CO)5(+), 213.3 ± 1.1 kcal/mol, using Mn(CO)5(CHF2) as the neutral precursor, together with the adiabatic ionization energy of Mn(CO)5 radical, 179. ± 3.3 kcal/mol Martinho Simões and Beauchamp, 1990 |
Gas phase ion energetics data
Go To: Top, Reaction 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:
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 ± 0.16 | D-EA | Graul and Squires, 1990 | G2 calculations( Lee, Dyke, et al., 1998) predict ΔHacid = 399 kcal/mol; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.5 | EI | Goto, Nakamura, et al., 1994 | LL |
| 8.78 | DER | Lias, Bartmess, et al., 1988 | LL |
| 8.74 | PE | Aue and Bowers, 1979 | LLK |
| 9.45 | DER | Syrvatka, Gil'burd, et al., 1973 | LLK |
| ≤8.90 | EI | Lossing, 1972 | LLK |
| 9.45 | EI | Lossing, Kebarle, et al., 1959 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CF+ | 20.5 | H+F | EI | Goto, Nakamura, et al., 1994 | LL |
| CF+ | 14.6 | HF | EI | Goto, Nakamura, et al., 1994 | LL |
| CF2+ | 17.2 | H | EI | Goto, Nakamura, et al., 1994 | LL |
| CH+ | 28.0 | 2F | EI | Goto, Nakamura, et al., 1994 | LL |
| CH+ | 27.2 | F2 | EI | Goto, Nakamura, et al., 1994 | LL |
| CHF+ | 14.3 | F | EI | Goto, Nakamura, et al., 1994 | LL |
Vibrational and/or electronic energy levels
Go To: Top, Reaction 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: F 3p
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (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
| m | Medium |
| s | Strong |
| vs | Very strong |
| o | Energy 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, 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
Go To: Top, Reaction 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 ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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