Fluoromethylidyne
- Formula: CF
- Molecular weight: 31.0091
- IUPAC Standard InChIKey: ISOSXCFSIDVNNC-UHFFFAOYSA-N
- CAS Registry Number: 3889-75-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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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.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 60.999 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1970 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 50.915 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1970 |
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 (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 600. | 600. to 6000. |
---|---|---|
A | 5.234551 | 8.526860 |
B | 5.767011 | 0.382043 |
C | -1.606451 | -0.079208 |
D | -1.215160 | 0.007686 |
E | 0.036053 | -0.288711 |
F | 59.32060 | 57.62170 |
G | 55.81640 | 59.91150 |
H | 61.00010 | 61.00010 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1970 | Data last reviewed in June, 1970 |
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: John E. Bartmess
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
By formula: (CF2- • 4294967295CF) + CF = CF2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.2 ± 2.3 | kcal/mol | N/A | Schwartz, Davico, et al., 1999 | gas phase; Neutral carbene triplet 54±3 kcal/mol above singlet |
ΔrH° | 46.6 ± 3.6 | kcal/mol | Ther | Murray, Leopold, et al., 1988 | gas phase; Singlet-triplet splitting in neutral > 50 kcal/mol |
(CAS Reg. No. 226407-20-1 • 4294967295) +
= CAS Reg. No. 226407-20-1
By formula: (CAS Reg. No. 226407-20-1 • 4294967295CF) + CF = CAS Reg. No. 226407-20-1
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.9 ± 1.1 | kcal/mol | CIDT | Jesinger and Squires, 1999 | gas phase |
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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
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
B - John E. Bartmess
View reactions leading to CF+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.11 ± 0.01 | eV | N/A | N/A | L |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
>3.30 ± 0.30 | EIAE | Thynne and MacNeil, 1970 | From C2F4. G3MP2B3 calculations indicate an EA of ca. 0.4 eV; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.4 ± 0.4 | EI | Tarnovsky and Becker, 1993 | LL |
9.11 ± 0.01 | PE | Dyke, Lewis, et al., 1984 | LBLHLM |
9.0 ± 0.2 | PE | Hepburn, Trevor, et al., 1982 | LBLHLM |
9.20 | EVAL | Huber and Herzberg, 1979 | LLK |
9.2 ± 0.1 | EI | Hildenbrand, 1975 | LLK |
9.24 | DER | Reinke, Kraessig, et al., 1973 | LLK |
~8.91 ± 0.12 | S | Carroll and Grennan, 1970 | RDSH |
9.23 ± 0.08 | DER | Walter, Lifshitz, et al., 1969 | RDSH |
~8.91 | S | Johns and Barrow, 1958 | RDSH |
9.55 ± 0.01 | PE | Dyke, Lewis, et al., 1984 | Vertical value; LBLHLM |
Constants of diatomic molecules
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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: Klaus P. Huber and Gerhard H. Herzberg
Data collected through August, 1976
Symbol | Meaning |
---|---|
State | electronic state and / or symmetry symbol |
Te | minimum electronic energy (cm-1) |
ωe | vibrational constant – first term (cm-1) |
ωexe | vibrational constant – second term (cm-1) |
ωeye | vibrational constant – third term (cm-1) |
Be | rotational constant in equilibrium position (cm-1) |
αe | rotational constant – first term (cm-1) |
γe | rotation-vibration interaction constant (cm-1) |
De | centrifugal distortion constant (cm-1) |
βe | rotational constant – first term, centrifugal force (cm-1) |
re | internuclear distance (Å) |
Trans. | observed transition(s) corresponding to electronic state |
ν00 | position of 0-0 band (units noted in table) |
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Fragments of additional systems in the absorption spectrum above 50000 cm-1. | ||||||||||||
↳Mathews, 1971 | ||||||||||||
C' 2Σ+ | [1.5327] 1 | [3.3E-6] | 1.223 | C' ← X V | 53597.0 | |||||||
↳Mathews, 1971 | ||||||||||||
D 2Π | 52272.5 2 | 1803.9 Z | 13.0 | 1.7301 | 0.0193 | 6.5E-6 | 1.1510 | D ← X V | 52519.9 3 | |||
↳Mathews, 1971 | ||||||||||||
B 2Δr | 49399.6 4 | [1153.34] Z | 19.48 H | -0.4 | 1.3206 5 | 0.0228 | 4.0E-6 | 1.3174 | B ↔ X 6 R | 49340.1 7 Z | ||
↳missing citation; Margrave and Wieland, 1953; missing citation | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
A 2Σ+ | 42692.9 | 1780.45 Z | 30.73 | 1.7228 8 | 0.0189 9 | -0.0028 | [6.80E-6] 10 | 1.1535 | A ↔ X 11 V | 42924.17 12 Z | ||
↳missing citation; Margrave and Wieland, 1953; Mann, Broida, et al., 1954; Kuzyakov and Tatevskii, 1958; Thrush and Zwolenik, 1963; Porter, Mann, et al., 1965; Mathews, 1971 | ||||||||||||
a 4Σ- | (22000) 13 | (1324) 13 | (11) 13 | (1.302) 13 | (0.013) 13 | |||||||
X 2Πr | 0 14 | 1308.1 Z | 11.10 15 | 0.093 | 1.4172 16 | 0.01840 | 0.00011 | 6.5E-6 | 1.2718 17 | |||
↳Carrington and Howard, 1970 |
Notes
1 | Line width increases with N. Vibrational numbering uncertain. |
2 | A ~ +0.2 or +6.5. |
3 | By extrapolation from the 1-0,2-0, and 3-0 bands; the 0-0 band was not observed. |
4 | A0= +0.76. The alternative value, A0= +4.48, leads to disagreement between observed and calculated relative line intensities Mathews, 1971. |
5 | Strong perturbations in v=2 Mathews, 1971. |
6 | Radiative lifetime τ(v'=0) = 18.8 ns Hesser and Dressler, 1966, Hesser, 1968; f00(B←x) =0.022 (recalculated for a 2Δ upper state). See also Wentink and Isaacson, 1967. |
7 | J'=3/2 (average of {F1} and F2) relative to J"=1/2 (average of F1 and {F2}). The band centers in Carroll and Grennan, 1970 must all be reduced by 1.4 cm-1 Mathews, 1971 owing to an error resulting from the incorrect application of the vacuum correction. |
8 | Predissociation above v=1, due to a curve crossing with the a 4Σ- state at an internuclear distance smaller than re: see Mathews, 1971, Hall and Richards, 1972. |
9 | (B0 and B1 from Porter, Mann, et al., 1965, B2 from Mathews, 1971). |
10 | D1= 7.10E-6 Porter, Mann, et al., 1965, D2= 9.00E-6 Mathews, 1971. |
11 | Radiative lifetime τ(v'=1) = 19.0 ns Hesser and Dressler, 1966, Hesser, 1968, f00(A←X) ~ 0.0027, fel ~ 0.026 Harrington, Modica, et al., 1966, Hesser, 1968. See also Wentink and Isaacson, 1967. |
12 | N'=0 relative to J"=1/2 (average of F"1 and {F"2}). |
13 | Preliminary results of theoretical calculations Mathews, 1971, Hall and Richards, 1972. |
14 | Av=77.12 - 0.655v + 0.0057v2. |
15 | weze = - 0.0011 |
16 | Λ-type doubling; see Porter, Mann, et al., 1965. |
17 | ESR sp. (2Π3/2)u |
18 | Thermochemical value (mass-spectrom.) Hildenbrand, 1975, 2. From the predissociation in A 2Σ+; D00 ≤ 5.74 eV. |
19 | Photoionization Walter, Lifshitz, et al., 1969 and electron impact Hildenbrand, 1975, 2 appearance potential measurements; supported by theoretical calculations O'Hare and Wahl, 1971. |
20 | μel(C-F+)= 0.65 D; polarity predicted by the theoretical work of O'Hare and Wahl, 1971 and Hall and Richards, 1972. |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, 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]
Schwartz, Davico, et al., 1999
Schwartz, R.L.; Davico, G.E.; Ramond, T.M.; Lineberger, W.C.,
Singlet-triplet splittings in CX2 (X = F, Cl, Br, I) dihalocarbenes via negative ion photoelectron spectroscopy,
J. Phys. Chem. A, 1999, 103, 41, 8213-8221, https://doi.org/10.1021/jp992214c
. [all data]
Murray, Leopold, et al., 1988
Murray, K.K.; Leopold, D.G.; Miller, T.M.; Lineberger, W.C.,
Photoelectron Spectroscopy of the Halocarbene Anions HCF-, HCCl-, HCBr-, HCI-, CF2-, and CCl2-,
J. Chem. Phys., 1988, 89, 9, 5442, https://doi.org/10.1063/1.455596
. [all data]
Jesinger and Squires, 1999
Jesinger, R.A.; Squires, R.R.,
Carbyne thermochemistry from energy-resolved collision-induced dissociation. The heats of formation of CH, CF, and CCl,
Int. J. Mass Spectrom., 1999, 187, 745-757, https://doi.org/10.1016/S1387-3806(98)14182-9
. [all data]
Thynne and MacNeil, 1970
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]
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]
Dyke, Lewis, et al., 1984
Dyke, J.M.; Lewis, A.E.; Morris, A.,
A photoelectron spectroscopic study of the ground state of CF+ via the ionization process CF+(X1Σ+)←CF(X2Π),
J. Chem. Phys., 1984, 80, 1382. [all data]
Hepburn, Trevor, et al., 1982
Hepburn, J.W.; Trevor, D.J.; Pollard, J.E.; Shirley, D.A.; Lee, Y.T.,
Multiphoton ionization photoelectron spectroscopy of CCl2F2 and CCl3F,
J. Chem. Phys., 1982, 76, 4287. [all data]
Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G.,
Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979, ,1. [all data]
Hildenbrand, 1975
Hildenbrand, D.L.,
Vertical ionization potential of the CF2 radical,
Chem. Phys. Lett., 1975, 32, 30. [all data]
Reinke, Kraessig, et al., 1973
Reinke, D.; Kraessig, R.; Baumgartel, H.,
Photoreactions of small organic molecules,
Z. Naturforsch. A:, 1973, 28, 1021. [all data]
Carroll and Grennan, 1970
Carroll, P.K.; Grennan, T.P.,
The B-X system of CF,
J. Phys. B:, 1970, 3, 865. [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]
Johns and Barrow, 1958
Johns, J.W.C.; Barrow, R.F.,
The band spectrum of silicon monofluoride, SiF,
Proc. Phys. Soc. (London), 1958, 71, 476. [all data]
Mathews, 1971
Mathews, C.W.,
Private communication cited in Huber and Herzberg, 1979, 2, 1971, 139. [all data]
Margrave and Wieland, 1953
Margrave, J.L.; Wieland, K.,
Equilibria involving the CF(g) and CF2(g) radicals at high temperatures,
J. Chem. Phys., 1953, 21, 1552. [all data]
Mann, Broida, et al., 1954
Mann, D.E.; Broida, H.P.; Squires, B.E.,
The decomposition of CF4 flames,
J. Chem. Phys., 1954, 22, 348. [all data]
Kuzyakov and Tatevskii, 1958
Kuzyakov, Yu.Ya.; Tatevskii, V.M.,
New bands of the CF molecule,
Opt. Spektrosk., 1958, 5, 699. [all data]
Thrush and Zwolenik, 1963
Thrush, B.A.; Zwolenik, J.J.,
Predissociation in the absorption spectra of CF and CF2,
Trans. Faraday Soc., 1963, 59, 582, https://doi.org/10.1039/tf9635900582
. [all data]
Porter, Mann, et al., 1965
Porter, T.L.; Mann, D.E.; Acquista, N.,
Emission spectrum of CF,
J. Mol. Spectrosc., 1965, 16, 228. [all data]
Carrington and Howard, 1970
Carrington, A.; Howard, B.J.,
Gas-phase electron resonance spectrum and dipole moment of CF,
Mol. Phys., 1970, 18, 225. [all data]
Hesser and Dressler, 1966
Hesser, J.E.; Dressler, K.,
Radiative lifetimes of ultraviolet molecular transitions,
J. Chem. Phys., 1966, 45, 3149. [all data]
Hesser, 1968
Hesser, J.E.,
Absolute Transition Probabilities in Ultraviolet Molecular Spectra,
J. Chem. Phys., 1968, 48, 6, 2518, https://doi.org/10.1063/1.1669477
. [all data]
Wentink and Isaacson, 1967
Wentink, T., Jr.; Isaacson, L.,
Oscillator strengths of CF and comments on heats of formation of CF and CF2,
J. Chem. Phys., 1967, 46, 603. [all data]
Hall and Richards, 1972
Hall, J.A.; Richards, W.G.,
A theoretical study of the spectroscopic states of the CF molecule,
Mol. Phys., 1972, 23, 331. [all data]
Harrington, Modica, et al., 1966
Harrington, J.A.; Modica, A.P.; Libby, D.R.,
Erratum: Shock-tube determination of the C2(A3Π → X3Π) and CF(A2Σ+ → X2Π) band-system oscillator strengths,
J. Chem. Phys., 1966, 45, 2720. [all data]
Hildenbrand, 1975, 2
Hildenbrand, D.L.,
Dissociation energy and ionization potential of the molecule CF,
Chem. Phys. Lett., 1975, 32, 523. [all data]
O'Hare and Wahl, 1971
O'Hare, P.A.G.; Wahl, A.C.,
Molecular orbital investigation of CF and SiF and their positive and negative ions,
J. Chem. Phys., 1971, 55, 666. [all data]
Huber and Herzberg, 1979, 2
Huber, K.P.; Herzberg, G.,
Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Company, New York, 1979, 716. [all data]
Notes
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- Symbols used in this document:
EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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