hydrogen fluoride

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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:
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
LL - Sharon G. Lias and Joel F. Liebman

Quantity Value Units Method Reference Comment
IE (evaluated)16.03 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)116.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity109.2kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
16.06PEBieri, Schmelzer, et al., 1980LLK
15.98 ± 0.04PITiedemann, Anderson, et al., 1979LLK
16.05EIFoner and Hudson, 1978LLK
15.98 ± 0.04PINg, Trevor, et al., 1977LLK
16. ± 1.EIFarber and Srivastava, 1977LLK
16.039TEGuyon, Spohr, et al., 1976LLK
16.05 ± 0.04AUGShaw and Thomas, 1975LLK
16.1PEDebies and Rabalais, 1975LLK
16.044 ± 0.003PEWalker, Dehmer, et al., 1973LLK
16.03 ± 0.01PEBerkowitz, 1971LLK
16.007 ± 0.010PIBerkowitz, Chupka, et al., 1971LLK
16.05 ± 0.01PEBrundle, 1970RDSH
15.92 ± 0.01PIDibeler, Walker, et al., 1969RDSH
16.05 ± 0.01PELempka, Passmore, et al., 1968RDSH
16.06 ± 0.01PEFrost, McDowell, et al., 1967RDSH
16.12 ± 0.04PEBanna and Shirley, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
H+19.42 ± 0.01FPIBerkowitz, Ellison, et al., 1994LL
H+19.444FPIBerkowitz and Wahl, 1973LLK
H+16.061 ± 0.005F-PIBerkowitz, Chupka, et al., 1971LLK
H+19.45 ± 0.01FPIBerkowitz, Chupka, et al., 1971, 2LLK
H+>19.44 ± 0.02FPEBrundle, 1970RDSH

De-protonation reactions

Fluorine anion + Hydrogen cation = hydrogen fluoride

By formula: F- + H+ = HF

Quantity Value Units Method Reference Comment
Δr372. ± 1.kcal/molAVGN/AAverage of 6 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr365.67 ± 0.18kcal/molH-TSBlondel, Delsart, et al., 2001gas phase; Given: 3.4011895(25) eV, or 27432.446(19) cm-1, or 78.433266(577) kcal/mol; B
Δr365.53kcal/molH-TSMartin and Hepburn, 2000gas phase; Given: 371.334±0.003 kcal/mol (corr to 298K with data from Wagman, Evans, et al., 1982).H(0K)=370.422±0.003; B
Δr365.67 ± 0.18kcal/molH-TSBlondel, Cacciani, et al., 1989gas phase; Reported: 3.401190±0.000004 eV. acidity includes 0.9 kcal 0 to 298 K correction.; B
Δr365.5 ± 2.0kcal/molIMREBierbaum, Schmidt, et al., 1981gas phase; B
Δr359.40kcal/molN/ACheck, Faust, et al., 2001gas phase; FeCl3-; ; ΔS(EA)=5.0; B

Ion clustering 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
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

Bromine anion + hydrogen fluoride = (Bromine anion • hydrogen fluoride)

By formula: Br- + HF = (Br- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr17.0 ± 2.0kcal/molEstLarson and McMahon, 1984gas phase; Extrapolated from other bihalide data; B
Δr17.0kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M

C3HF6O- + hydrogen fluoride = (C3HF6O- • hydrogen fluoride)

By formula: C3HF6O- + HF = (C3HF6O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr25.kcal/molICRLarson and McMahon, 1983gas phase; M

C4F9O- + hydrogen fluoride = (C4F9O- • hydrogen fluoride)

By formula: C4F9O- + HF = (C4F9O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr17.kcal/molICRLarson and McMahon, 1983gas phase; M

C4H3F6O- + hydrogen fluoride = (C4H3F6O- • hydrogen fluoride)

By formula: C4H3F6O- + HF = (C4H3F6O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr26.kcal/molICRLarson and McMahon, 1983gas phase; M

Chlorine anion + hydrogen fluoride = (Chlorine anion • hydrogen fluoride)

By formula: Cl- + HF = (Cl- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr21.8 ± 2.0kcal/molIMRELarson and McMahon, 1984, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KN/ALarson and McMahon, 1984, 2gas phase; switching reaction(Cl-)SO2, Entropy change calculated or estimated; Larson and McMahon, 1984, 3; M
Quantity Value Units Method Reference Comment
Δr15.1 ± 2.0kcal/molIMRELarson and McMahon, 1984, 2gas phase; B,M

Fluorine anion + hydrogen fluoride = (Fluorine anion • hydrogen fluoride)

By formula: F- + HF = (F- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr45.8 ± 1.6kcal/molCIDCWenthold and Squires, 1995gas phase; B
Δr38.6 ± 2.0kcal/molIMRELarson and McMahon, 1983gas 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
Δr>34.6 ± 4.6kcal/molTherHeni and Illenberger, 1985gas phase; From CHF=CHF. Outdataed HC2. thermo used. Current value ( Berkowitz, Ellison, et al., 1994) implies Haff>57.; B
Quantity Value Units Method Reference Comment
Δr21.9cal/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Δr32.0 ± 2.0kcal/molIMRELarson and McMahon, 1983gas 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

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
32.0289.ICRLarson and McMahon, 1983gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

Hydrogen fluoride, positive ion + hydrogen fluoride = (Hydrogen fluoride, positive ion • hydrogen fluoride)

By formula: HF+ + HF = (HF+ • HF)

Quantity Value Units Method Reference Comment
Δr33.kcal/molPITiedemann, Anderson, et al., 1979gas phase; ΔrH>; M

H2F+ + hydrogen fluoride = (H2F+ • hydrogen fluoride)

By formula: H2F+ + HF = (H2F+ • HF)

Quantity Value Units Method Reference Comment
Δr25.1 ± 2.5kcal/molPITiedemann, Anderson, et al., 1979gas phase; M

(H2F+ • hydrogen fluoride) + hydrogen fluoride = (H2F+ • 2hydrogen fluoride)

By formula: (H2F+ • HF) + HF = (H2F+ • 2HF)

Quantity Value Units Method Reference Comment
Δr14.8 ± 4.2kcal/molPITiedemann, Anderson, et al., 1979gas phase; M

Iodide + hydrogen fluoride = (Iodide • hydrogen fluoride)

By formula: I- + HF = (I- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr15.0 ± 2.0kcal/molEstLarson and McMahon, 1984gas phase; Extrapolated from other bihalide data; B
Δr15.kcal/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M

References

Go To: Top, Gas phase ion energetics data, Ion clustering data, Notes

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

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]

Bieri, Schmelzer, et al., 1980
Bieri, G.; Schmelzer, A.; Asbrink, L.; Jonsson, M., Fluorine and the fluoroderivatives of acetylene and diacetylene studied by 30.4 nm He(II) photoelectron spectroscopy, Chem. Phys., 1980, 49, 213. [all data]

Tiedemann, Anderson, et al., 1979
Tiedemann, P.W.; Anderson, S.L.; Ceyer, S.T.; Hirooka, T.; Ng, C.Y.; Mahan, B.H.; Lee, Y.T., Proton affinities of hydrogen halides determined by the molecular beam photoionization method, J. Chem. Phys., 1979, 71, 605. [all data]

Foner and Hudson, 1978
Foner, S.N.; Hudson, R.L., Mass spectrometry of excited state molecules: Observation of highly vibrationally excited HF by ionization potential measurement, J. Chem. Phys., 1978, 68, 2987. [all data]

Ng, Trevor, et al., 1977
Ng, C.Y.; Trevor, D.J.; Tiedemann, P.W.; Ceyer, S.T.; Kronebusch, P.L.; Mahan, B.H.; Lee, Y.T., Photoionization of dimeric polyatomic molecules: proton affinities of H2O and HF, J. Chem. Phys., 1977, 67, 4235. [all data]

Farber and Srivastava, 1977
Farber, M.; Srivastava, R.D., Mass spectrometric determination of the heats of formation of the silane fluorides, Chem. Phys. Lett., 1977, 51, 307. [all data]

Guyon, Spohr, et al., 1976
Guyon, P.-M.; Spohr, R.; Chupka, W.A.; Berkowitz, J., Threshold photoelectron spectra of HF, DF, F2, J. Chem. Phys., 1976, 65, 1650. [all data]

Shaw and Thomas, 1975
Shaw, R.W., Jr.; Thomas, T.D., Auger electron spectrum and ionization potentials of the HF molecule, Phys. Rev. A:, 1975, 11, 1491. [all data]

Debies and Rabalais, 1975
Debies, T.P.; Rabalais, J.W., Calculated photoionization cross-sections and angular distributions for the isoelectronic series Ne, HF, H2O, NH3, and CH4, J. Am. Chem. Soc., 1975, 97, 487. [all data]

Walker, Dehmer, et al., 1973
Walker, T.E.H.; Dehmer, P.M.; Berkowitz, J., Rotational band shapes in photoelectron spectroscopy: HF DF, J. Chem. Phys., 1973, 59, 4292. [all data]

Berkowitz, 1971
Berkowitz, J., Experimental potential energy curves for X2{PI} and 2Σ+ states of HF+, Chem. Phys. Lett., 1971, 11, 21. [all data]

Berkowitz, Chupka, et al., 1971
Berkowitz, J.; Chupka, W.A.; Guyon, P.M.; Holloway, J.H.; Spohr, R., Photoionization mass spectrometric study of F2, HF, and DF, J. Chem. Phys., 1971, 54, 5165. [all data]

Brundle, 1970
Brundle, C.R., Ionization and dissociation energies of HF and DF and their bearing on D(F2), Chem. Phys. Lett., 1970, 7, 317. [all data]

Dibeler, Walker, et al., 1969
Dibeler, V.H.; Walker, J.A.; McCulloh, K.E., Photoionization study of the dissociation energy of fluorine and the heat of formation of hydrogen fluoride, J. Chem. Phys., 1969, 51, 4230. [all data]

Lempka, Passmore, et al., 1968
Lempka, H.J.; Passmore, T.R.; Price, W.C., The photoelectron spectra and ionized states of the halogen acids, Proc. Roy. Soc. (London), 1968, A304, 53. [all data]

Frost, McDowell, et al., 1967
Frost, D.C.; McDowell, C.A.; Vroom, D.A., Photoelectron spectra of the halogens and the hydrogen halides, J. Chem. Phys., 1967, 46, 4255. [all data]

Banna and Shirley, 1975
Banna, M.S.; Shirley, D.A., Molecular photoelectron spectroscopy at 132.3 eV. The second-row hydrides, J. Chem. Phys., 1975, 63, 4759. [all data]

Berkowitz, Ellison, et al., 1994
Berkowitz, J.; Ellison, G.B.; Gutman, D., Three methods to measure RH bond energies, J. Phys. Chem., 1994, 98, 2744. [all data]

Berkowitz and Wahl, 1973
Berkowitz, J.; Wahl, A.C., The dissociation energy of fluorine, Adv. Fluorine Chem., 1973, 7, 147. [all data]

Berkowitz, Chupka, et al., 1971, 2
Berkowitz, J.; Chupka, W.A.; Guyon, P.M.; Holloway, J.; Spohr, R., Photo-ionization studies of F2, HF, DF, and the xenon fluorides, Advan. Mass Spectrom., 1971, 5, 112. [all data]

Blondel, Delsart, et al., 2001
Blondel, C.; Delsart, C.; Goldfarb, F., Electron spectrometry at the mu eV level and the electron affinities of Si and F, J. Phys. B: Atom. Mol. Opt. Phys., 2001, 34, 9, L281-L288, https://doi.org/10.1088/0953-4075/34/9/101 . [all data]

Martin and Hepburn, 2000
Martin, J.D.D.; Hepburn, J.W., Faraday Disc. Chem. Soc., 2000, 115, 416. [all data]

Wagman, Evans, et al., 1982
Wagman, D.D.; Evans, W.H.; Parker, V.B.; Schumm, R.H.; Halow, I.; Bailey, S.M.; Churney, K.L.; Nuttall, R.L., The NBS Tables of Chemical Thermodynamic Properties (NBS Tech Note 270), J. Phys. Chem. Ref. Data, Supl. 1, 1982, 11. [all data]

Blondel, Cacciani, et al., 1989
Blondel, C.; Cacciani, P.; Delsart, C.; Trainham, R., High Resolution Determination of the Electron Affinity of Fluorine and Bromine using Crossed Ion and Laser Beams, Phys. Rev. A, 1989, 40, 7, 3698, https://doi.org/10.1103/PhysRevA.40.3698 . [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]

Check, Faust, et al., 2001
Check, C.E.; Faust, T.O.; Bailey, J.M.; Wright, B.J.; Gilbert, T.M.; Sunderlin, L.S., Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements, J. Phys. Chem. A,, 2001, 105, 34, 8111, https://doi.org/10.1021/jp011945l . [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Gas phase bihalide and pseudohalide ions. An ICR determination of hydrogen bond energies in XHY- species (X,Y = F, Cl, Br, CN), Inorg. Chem., 1984, 23, 2029. [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [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]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 3
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [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]

Heni and Illenberger, 1985
Heni, M.; Illenberger, E., The stability of the bifluoride ion (HF2-) in the gas phase, J. Chem. Phys., 1985, 83, 6056. [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]


Notes

Go To: Top, Gas phase ion energetics data, Ion clustering data, References