Thionyl fluoride
- Formula: F2OS
- Molecular weight: 86.061
- IUPAC Standard InChIKey: LSJNBGSOIVSBBR-UHFFFAOYSA-N
- CAS Registry Number: 7783-42-8
- 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. - Other names: Sulfur difluoride oxide; Sulfurous oxyfluoride; Thionyl difluoride; SOF2; Fluorure de thionyle; Sulfur difluoride monoxide; OSF2
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Gas phase ion energetics data
Go To: Top, Ion clustering data, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 12.25 ± 0.05 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
12.3 | PE | Costa, Lloyd, et al., 1981 | LLK |
12.58 ± 0.10 | EI | Hildenbrand, 1973 | LLK |
12.25 | PE | Chadwick, Frost, et al., 1973 | LLK |
12.19 | PE | Mines, Thomas, et al., 1972 | LLK |
12.7 | PE | Costa, Lloyd, et al., 1981 | Vertical value; LLK |
12.58 | PE | Bock and Solouki, 1974 | Vertical value; LLK |
12.6 | PE | Chadwick, Cornford, et al., 1972 | Vertical value; LLK |
12.58 | PE | Bock and Solouki, 1972 | Vertical value; LLK |
Ion clustering 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: CN- + F2OS = (CN- • F2OS)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.1 ± 4.2 | kJ/mol | IMRE | Larson, Szulejko, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | N/A | Larson, Szulejko, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28.9 ± 2.1 | kJ/mol | IMRE | Larson, Szulejko, et al., 1988 | gas phase; B,M |
By formula: Cl- + F2OS = (Cl- • F2OS)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 71.5 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96. | J/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 42.7 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
By formula: F- + F2OS = (F- • F2OS)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 150. | kJ/mol | ICR | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
ΔrH° | 156. | kJ/mol | ICR | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
ΔrH° | 156. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 101. | J/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 126. | kJ/mol | ICR | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
ΔrG° | 126. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
115. | 2988. | ICR | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, Ion clustering 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
NIST MS number | 627 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a' | 1 | SO str | 1333 | D | 1340.8 S | gas | 1339.3 VS | gas | ||
a' | 1 | SO str | 1333 | D | 1330.9 S | gas | 1329.9 VS | gas | FR(ν2+ν3) | |
a' | 2 | SF2 s-str | 808 | B | 808.2 VS | gas | 808.3 VS | gas | ||
a' | 3 | OSF deform | 530 | B | 530.4 M | gas | 529.6 S | gas | ||
a' | 4 | SF2 scis | 378 | D | 377.8 W | gas | 379.5 W | liq. | ||
a | 5 | SF2 a-str | 747 | C | 747.0 VS | gas | 746.8 W | gas | ||
a | 6 | OSF deform | 393 | D | 392.5 W | gas | 398.6 M | liq. | ||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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.
Costa, Lloyd, et al., 1981
Costa, N.C.V.; Lloyd, D.R.; Roberts, P.J.; Cruickshank, D.W.J.; Avramides, E.; Chablo, A.; Collins, G.A.D.; Dobson, B.; Hillier, I.H.,
Experimental and theoretical study of the electronic structures of thionyl fluoride, sulphur tetrafluoride and sulphur tetrafluoride Oxode,
J. Chem. Soc. Faraday Trans. 2, 1981, 77, 899. [all data]
Hildenbrand, 1973
Hildenbrand, D.L.,
Mass spectrometric studies of some gaseous sulfur fluorides,
J. Phys. Chem., 1973, 77, 897. [all data]
Chadwick, Frost, et al., 1973
Chadwick, D.; Frost, D.C.; Herring, F.G.; Katrib, A.; McDowell, C.A.; McLean, R.A.N.,
Photoelectron spectra of sulfuryl and thionyl halides,
Can. J. Chem., 1973, 51, 1893. [all data]
Mines, Thomas, et al., 1972
Mines, G.W.; Thomas, R.K.; Thompson, H.,
Photoelectron spectra of compounds containing thionyl and sulphuryl groups,
Proc. R. Soc. London A:, 1972, 329, 275. [all data]
Bock and Solouki, 1974
Bock, H.; Solouki, B.,
Photoelektronenspektren und molekuleigenschaften, XXXV. Sulfoxide X2SO - beispiele fur den nutzen von korrelations - diagrammen bei der diskussion von substituenteneffekten und von geometrischen storungen,
Chem. Ber., 1974, 107, 2299. [all data]
Chadwick, Cornford, et al., 1972
Chadwick, D.; Cornford, A.B.; Frost, D.C.; Herring, F.G.; Katrib, A.; McDowell, C.A.; McLean, R.A.N.,
Photoelectron spectra of some dihalocompounds
in Electron spectroscopy, ed. D.A. Shirley (North-Holland Publixhing Co, Amsterdam), 1972, 453. [all data]
Bock and Solouki, 1972
Bock, H.; Solouki, B.,
The sulfoxide bond,
Angew. Chem. Int. Ed. Engl., 1972, 11, 436. [all data]
Larson, Szulejko, et al., 1988
Larson, J.W.; Szulejko, J.E.; McMahon, T.B.,
Gas Phase Lewis Acid-Base Interactions. An Experimental Determination of Cyanide Binding Energies From Ion Cyclotron Resonance and High-Pressure Mass Spectrometric Equilibrium Measurements.,
J. Am. Chem. Soc., 1988, 110, 23, 7604, https://doi.org/10.1021/ja00231a004
. [all data]
Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P.,
Hydration of CN-, NO2-, NO3-, and HO- in the gas phase,
Can. J. Chem., 1971, 49, 3308. [all data]
Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B.,
Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria,
J. Am. Chem. Soc., 1985, 107, 766. [all data]
Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P.,
Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions,
J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014
. [all data]
Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B.,
Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements,
J. Am. Chem. Soc., 1983, 105, 2944. [all data]
Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R.,
Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study,
J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034
. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References
- Symbols used in this document:
IE (evaluated) Recommended ionization energy T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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