sulphur trioxide

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Reaction thermochemistry data

Go To: Top, 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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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Individual Reactions

(FO3S • 4294967295sulphur trioxide) + sulphur trioxide = FO3S

By formula: (FO3S • 4294967295O3S) + O3S = FO3S

Quantity Value Units Method Reference Comment
Δr81.6 ± 3.3kcal/molTherViggiano, Henchman, et al., 1992gas phase; B
Δr<116.6 ± 4.5kcal/molCIDTHao, Gilbert, et al., 2006gas phase; B
Δr78. ± 10.kcal/molIMRBLarson and McMahon, 1985gas 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
Quantity Value Units Method Reference Comment
Δr71. ± 10.kcal/molIMRBLarson and McMahon, 1985gas 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

(CAS Reg. No. 14996-02-2 • 4294967295sulphur trioxide) + sulphur trioxide = CAS Reg. No. 14996-02-2

By formula: (CAS Reg. No. 14996-02-2 • 4294967295O3S) + O3S = CAS Reg. No. 14996-02-2

Quantity Value Units Method Reference Comment
Δr103.4 ± 5.5kcal/molN/AWang, Nicholas, et al., 2000gas phase; Lit BDE seems too weak. This plus Viggiano, Henchman, et al., 1992 gives BDE=106; B

Chlorine anion + sulphur trioxide = (Chlorine anion • sulphur trioxide)

By formula: Cl- + O3S = (Cl- • O3S)

Quantity Value Units Method Reference Comment
Δr53.8 ± 3.1kcal/molCIDTHao, Gilbert, et al., 2006gas phase; 0K threshold 53.0 kcal/mol. scaled to 298K with B3LYP data.; B

(O4S- • 4294967295sulphur trioxide) + sulphur trioxide = O4S-

By formula: (O4S- • 4294967295O3S) + O3S = O4S-

Quantity Value Units Method Reference Comment
Δr107.6 ± 5.2kcal/molN/AWang, Nicholas, et al., 2000gas phase; B

1-Octanol + sulphur trioxide = C8H18O4S

By formula: C8H18O + O3S = C8H18O4S

Quantity Value Units Method Reference Comment
Δr22. ± 0.5kcal/molCmMarkitanova, Barsukov, et al., 1981liquid phase; solvent: Dichloromethane; ALS

Fluorine anion + sulphur trioxide = (Fluorine anion • sulphur trioxide)

By formula: F- + O3S = (F- • O3S)

Quantity Value Units Method Reference Comment
Δr78. ± 10.kcal/molICRLarson and McMahon, 1985gas phase; bracketing; M

Iodide + sulphur trioxide = IO3S-

By formula: I- + O3S = IO3S-

Quantity Value Units Method Reference Comment
Δr38.5 ± 2.1kcal/molCIDTHao, Gilbert, et al., 2006gas phase; B

Bromine anion + sulphur trioxide = BrO3S-

By formula: Br- + O3S = BrO3S-

Quantity Value Units Method Reference Comment
Δr42.8 ± 2.6kcal/molCIDTHao, Gilbert, et al., 2006gas phase; B

Gas phase ion energetics data

Go To: Top, 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

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 O3S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)12.80 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)140.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity133.9kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.90 ± 0.10IMRBGleason, 1987See also Dobrin, Boo, et al., 2000; B
2.064 ± 0.085R-ARudny, Sidorov, et al., 1985EA is calculated at 298 K.; value altered from reference due to conversion from electron convention to ion convention; B
1.70 ± 0.15NBIERothe, Tang, et al., 1975B

Ionization energy determinations

IE (eV) Method Reference Comment
13.15 ± 0.05EISnow and Thomas, 1990LL
13.2 ± 0.2EISmith and Stevenson, 1981LLK
12.82 ± 0.01PELloyd, Roberts, et al., 1976LLK
12.81 ± 0.03PEAlderdice and Dixon, 1976LLK
12.82 ± 0.03PEMines and Thomas, 1974LLK
12.73 ± 0.05PEDeKock and Lloyd, 1973LLK
11.0 ± 0.5EIFicalora, Uy, et al., 1968RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
OS+15.1 ± 0.1O2EISnow and Thomas, 1990LL
OS+14.8 ± 0.2O2EISmith and Stevenson, 1981LLK
O2+16.8 ± 0.5SOEISmith and Stevenson, 1981LLK
O2S+18.4 ± 0.1OEISnow and Thomas, 1990LL
O2S+18.3 ± 0.4OEISmith and Stevenson, 1981LLK
S+20.3 ± 0.5O2+OEISmith and Stevenson, 1981LLK

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Notes

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

Viggiano, Henchman, et al., 1992
Viggiano, A.A.; Henchman, M.J.; Dale, F.; Deakyne, C.A.; Paulson, J.F., Gas-Phase Reactions of Weak Bronsted Bases I-, PO3-, HSO4-, FSO3-, and CF3SO3- with Strong Bronsted Acids H2SO4, FSO3H, and CF3SO3H - A Quantitative Study, J. Am. Chem. Soc., 1992, 114, 11, 4299, https://doi.org/10.1021/ja00037a039 . [all data]

Hao, Gilbert, et al., 2006
Hao, C.; Gilbert, T.M.; Sunderlin, L.S., The Bond Dissociation Energies of SO3-X- (X = F, Cl, Br, and I), Can. J. Chem., 2006, 83, 11, 2013-2019, https://doi.org/10.1139/v05-216 . [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]

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]

Wang, Nicholas, et al., 2000
Wang, X.B.; Nicholas, J.B.; Wang, L.S., Photoelectron spectroscopy and theoretical calculations of SO4- and HSO4-: Confirmation of high electron affinities of SO4 and HSO4, J. Phys. Chem. A, 2000, 104, 3, 504-508, https://doi.org/10.1021/jp992726r . [all data]

Markitanova, Barsukov, et al., 1981
Markitanova, L.I.; Barsukov, I.I.; Passet, B.V., Determination of heat of sulfation by calorimetric titration, J. Gen. Chem. USSR, 1981, 51, 1286-1289. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Gleason, 1987
Gleason, J.F., as cited in 95MIL/VIG, Ph.D. dissertation, Univ. of Colorado,, 1987. [all data]

Dobrin, Boo, et al., 2000
Dobrin, S.; Boo, B.H.; Alconcel, L.S.; Continetti, R.E., Photoelectron spectroscopy of SO3- at 355 and 266 nm, J. Phys. Chem. A, 2000, 104, 46, 10695-10700, https://doi.org/10.1021/jp0025680 . [all data]

Rudny, Sidorov, et al., 1985
Rudny, E.B.; Sidorov, L.N.; Voyk, O.M., Heterolytic Dissociation of Potassium Sulfate in the Gas Phase and Heats of Formation for Trioxosulfate(1-), Tetraoxosulfate(1-), and Potassium Sulfate(KSO4-) Ions, High Temp., 1985, 23, 238. [all data]

Rothe, Tang, et al., 1975
Rothe, E.W.; Tang, S.Y.; Reck, G.P., Measurement of electron affinities of O3, SO2, and SO3 by collisional ionization, J. Chem. Phys., 1975, 62, 3829. [all data]

Snow and Thomas, 1990
Snow, K.B.; Thomas, T.F., Mass spectrum, ionization potential, and appearance potentials for fragment ions of sulfuric acid vapor, Int. J. Mass Spectrom. Ion Processes, 1990, 96, 49. [all data]

Smith and Stevenson, 1981
Smith, O.I.; Stevenson, J.S., Determination of cross sections for formation of parent and fragment ions by electron impact from SO2 and SO3, J. Chem. Phys., 1981, 74, 6777. [all data]

Lloyd, Roberts, et al., 1976
Lloyd, D.R.; Roberts, P.J.; Hillier, I.H.; Shenton, I.C., On the photoelectron spectrum of sulphur trioxide, Mol. Phys., 1976, 31, 1549. [all data]

Alderdice and Dixon, 1976
Alderdice, D.S.; Dixon, R.N., Photoelectron spectrum of sulphur trioxide, J. Chem. Soc. Faraday Trans. 2, 1976, 72, 372. [all data]

Mines and Thomas, 1974
Mines, G.W.; Thomas, R.K., The photoelectron spectrum of sulphur trioxide: Jahn-Teller distortion in SO3+, Proc. R. Soc. London A:, 1974, 336, 355. [all data]

DeKock and Lloyd, 1973
DeKock, R.L.; Lloyd, D.R., The HeIphotoelectron spectrum of sulphur trioxide, J. Chem. Soc. Dalton Trans., 1973, 526. [all data]

Ficalora, Uy, et al., 1968
Ficalora, P.J.; Uy, O.M.; Muenow, D.W.; Margrave, J.L., Mass spectrometric studies at high temperatures: XXIX. Thermal decomposition and sublimation of alkali metal sulfates, J. Am. Ceram. Soc., 1968, 51, 574. [all data]


Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References