Hydroperoxy radical

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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
Δfgas0.500kcal/molReviewChase, 1998Data last reviewed in September, 1978
Quantity Value Units Method Reference Comment
gas,1 bar54.754cal/mol*KReviewChase, 1998Data last reviewed in September, 1978

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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View table.

Temperature (K) 298. to 2000.2000. to 6000.
A 6.21644410.96441
B 8.3312862.106681
C -3.895937-0.391021
D 0.7434130.023435
E -0.004448-2.431597
F -1.706738-6.429757
G 59.9345163.70124
H 0.5000000.500000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in September, 1978 Data last reviewed in September, 1978

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
5700. RN/A 
4000.5900.TN/A 
9000. TN/A 
 6600.EN/A 
9000. TN/A 
1200. TN/A missing citation gives an upper limit of kH = 6.8E3 M/atm. In the abstract a range of 1E3 M/atm < kH < 3E3 M/atm is given. The mean value of this range (2E3 M/atm) has been used by missing citation, missing citation, and missing citation.
4600.4800.TN/ACalculated from correlation between the polarizabilities and solubilities of stable gases. The temperature dependence is an estimate of the upper limit.

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Henry's Law 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to HO2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)11.35 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)158.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity150.0kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.0780 ± 0.0060LPESRamond, Blanksby, et al., 2002Give dfH(HOO.) = 3.2±2.1 kcal/mol; B
1.0760 ± 0.0060LPESClifford, Wenthold, et al., 1998Revised per G.B. Ellison, due to improper rotational correction in lit value: 1.084±0.006; B
1.078 ± 0.017LPESOakes, Harding, et al., 1985B
1.105 ± 0.091D-EABierbaum, Schmidt, et al., 1981value altered from reference due to change in acidity scale; B
1.88 ± 0.11TherBenson and Nangia, 1980From a solution phase thermodynamic cycle; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.35 ± 0.01PEDyke, Jonathan, et al., 1981LLK
11.67 ± 0.15EITal'roze, Butkovskaya, et al., 1978LLK
11.53 ± 0.02EIFoner and Hudson, 1955RDSH
11.54PEDyke, Jonathan, et al., 1981Vertical value; LLK

De-protonation reactions

Oxygen anion + Hydrogen cation = Hydroperoxy radical

By formula: O2- + H+ = HO2

Quantity Value Units Method Reference Comment
Δr352.99 ± 0.72kcal/molD-EATravers, Cowles, et al., 1989gas phase; B
Quantity Value Units Method Reference Comment
Δr346.67 ± 0.82kcal/molH-TSTravers, Cowles, et al., 1989gas phase; B

References

Go To: Top, Gas phase thermochemistry data, Henry's Law 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.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [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]

Ramond, Blanksby, et al., 2002
Ramond, T.M.; Blanksby, S.J.; Kato, S.; Bierbaum, V.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C.; Elliso, Heat of formation of the hydroperoxyl radical HOO via negative ion studies, J. Phys. Chem. A, 2002, 106, 42, 9641-9647, https://doi.org/10.1021/jp014614h . [all data]

Clifford, Wenthold, et al., 1998
Clifford, E.P.; Wenthold, P.G.; Gareyev, R.; Lineberger, W.C.; DePuy, C.H.; Bierbaum, V.M.; Ellison, G.B., Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert-butyl hydroperoxide: Mechanisms for the rearrangement of peroxyl radicals, J. Chem. Phys., 1998, 109, 23, 10293-10310, https://doi.org/10.1063/1.477725 . [all data]

Oakes, Harding, et al., 1985
Oakes, J.M.; Harding, L.B.; Ellison, G.B., The photoelectron spectroscopy of HO2-, J. Chem. Phys., 1985, 83, 5400. [all data]

Bierbaum, Schmidt, et al., 1981
Bierbaum, V.M.; Schmidt, R.J.; DePuy, C.H.; Mead, R.H.; Schulz, P.A.; Lineberger, W.C., Reactions of carbanions with triplet and singlet molecular oxygen, J. Am. Chem. Soc., 1981, 103, 6262. [all data]

Benson and Nangia, 1980
Benson, S.W.; Nangia, P.S., Electron affinity of HO2. and HOx radicals, J. Am. Chem. Soc., 1980, 102, 2843. [all data]

Dyke, Jonathan, et al., 1981
Dyke, J.M.; Jonathan, N.B.H.; Morris, A.; Winter, M., Vacuum ultraviolet photoelectron spectroscopy of transient species. Part 13. Observation of the X3A state of HO2, Mol. Phys., 1981, 44, 1059. [all data]

Tal'roze, Butkovskaya, et al., 1978
Tal'roze, V.L.; Butkovskaya, N.I.; Larichev, M.N.; Leipunskii, I.O.; Morozov, I.I.; Dodonov, A.F.; Kudrov, B.V.; Zelenov, V.V.; Raznikov, V.V., Advances in the mass spectrometry of free radicals, Adv. Mass Spectrom., 1978, 7, 693. [all data]

Foner and Hudson, 1955
Foner, S.N.; Hudson, R.L., Ionization potential of the free HO2 radical and the H-O2 bond dissociation energy, J. Chem. Phys., 1955, 23, 1364. [all data]

Travers, Cowles, et al., 1989
Travers, M.J.; Cowles, D.C.; Ellison, G.B., Reinvestigation of the Electron Affinities of O2 and NO, Chem. Phys. Lett., 1989, 164, 5, 449, https://doi.org/10.1016/0009-2614(89)85237-6 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, References