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Benzene, hexafluoro-

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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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)9.90 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)648.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity624.4kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.530 ± 0.050KineMiller, Van Doren, et al., 2004B
0.52 ± 0.11IMREDillow and Kebarle, 1989«DELTA»Gea(423 K) = -14.9±1.0 kcal/mol at 423 K, assumed entropy = 3.5 eu; B
0.70 ± 0.10LPESEustis, Wang, et al., 2007Vertical Detachment Energy: 1.55±0.02 eV; B
0.477006KineChristophorou and Datkos, 1995B
0.80 ± 0.10LPESNakajima, Taguwa, et al., 1993Vertical Detachment Energy: 1.56±0.03 eV; B
0.83 ± 0.20TDAsChen, Wiley, et al., 1994Claim that Kebarle and Chowdhury, 1987 involves an excited state; B
0.860 ± 0.030ECDWentworth, Limero, et al., 1987B
1.80 ± 0.30EndoLifshitz, Tiernan, et al., 1973B
1.200 ± 0.069SIPage and Goode, 1969The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.8PEMaier and Thommen, 1981LLK
9.906PEBieri, Asbrink, et al., 1981LLK
9.90 ± 0.05PEBastide, Hall, et al., 1979LLK
9.91PESell, Mintz, et al., 1978LLK
10.2 ± 0.1EIPraet, Hubin-Franskin, et al., 1977LLK
9.93PEBrundle, Robin, et al., 1972LLK
9.90 ± 0.01SSmith and Raymonda, 1971LLK
9.88 ± 0.05PEClark and Frost, 1967RDSH
9.97PIBralsford, Harris, et al., 1960RDSH
10.2PEBieri, Asbrink, et al., 1981Vertical value; LLK
10.14PETrudell and Price, 1979Vertical value; LLK
10.09PEKobayashi, 1978Vertical value; LLK
10.09PEKobayashi and Nagakura, 1975Vertical value; LLK
9.90PEStreets and Ceasar, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CF+18.3 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
CF+17.3 ± 0.3?EIDibeler, Reese, et al., 1957RDSH
CF3+25.2 ± 0.4CF+C3+CF2EIPraet, Hubin-Franskin, et al., 1977LLK
CF3+15.3 ± 0.5?EIPraet, Hubin-Franskin, et al., 1977LLK
CF3+21.3 ± 0.4CF+C4F2EIPraet, Hubin-Franskin, et al., 1977LLK
CF3+17.1?EIDibeler, Reese, et al., 1957RDSH
C3F+22. ± 1.?EIDibeler, Reese, et al., 1957RDSH
C3F2+15.8 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
C3F2+18.9 ± 0.5?EIDibeler, Reese, et al., 1957RDSH
C3F3+16.5 ± 0.4C3F3EIPraet, Hubin-Franskin, et al., 1977LLK
C3F3+21. ± 0.4CF+C2F2EIPraet, Hubin-Franskin, et al., 1977LLK
C3F3+17.1 ± 0.2C3F3EIPraet, Hubin-Franskin, et al., 1977LLK
C3F3+16.8 ± 0.3?EIDibeler, Reese, et al., 1957RDSH
C4F2+19.8 ± 0.5?EIPraet, Hubin-Franskin, et al., 1977LLK
C4F2+18. ± 1.?EIDibeler, Reese, et al., 1957RDSH
C5F+29.0 ± 0.5?EIDibeler, Reese, et al., 1957RDSH
C5F2+20.7 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
C5F2+24.8 ± 0.4F2+CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F2+24.8 ± 0.4F+CF3EIPraet, Hubin-Franskin, et al., 1977LLK
C5F2+22. ± 1.?EIDibeler, Reese, et al., 1957RDSH
C5F3+15.85 ± 0.01CF3ENDAdams, Smith, et al., 1985LBLHLM
C5F3+16.1 ± 0.4CF3EIPraet, Hubin-Franskin, et al., 1977LLK
C5F3+15.8 ± 0.1?EIPraet, Hubin-Franskin, et al., 1977LLK
C5F3+18.8 ± 0.4F+CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F3+15.8 ± 0.2?EIDibeler, Reese, et al., 1957RDSH
C5F4+16.4 ± 0.2CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F4+16.3 ± 0.4CF2EIPraet, Hubin-Franskin, et al., 1977LLK
C5F4+16.1 ± 0.3?EIDibeler, Reese, et al., 1957RDSH
C5F5+16.4 ± 0.2?EIPraet, Hubin-Franskin, et al., 1977LLK
C5F5+17.2 ± 0.2CFEIDibeler, Reese, et al., 1957RDSH
C6F5+17.2 ± 0.2FEIPraet, Hubin-Franskin, et al., 1977LLK
C6F5+16.86 ± 0.05FEIPrice and Sapiano, 1974LLK
C6F5+16.9 ± 0.1FEIMajer and Patrick, 1962RDSH
F+29.2 ± 0.5?EIDibeler, Reese, et al., 1957RDSH


Go To: Top, 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.

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]

Miller, Van Doren, et al., 2004
Miller, T.M.; Van Doren, J.M.; Viggiano, A.A., Electron attachment and detachment: C6F6, Int. J. Mass Spectrom., 2004, 233, 1-3, 67-73, https://doi.org/10.1016/j.ijms.2003.11.014 . [all data]

Dillow and Kebarle, 1989
Dillow, G.W.; Kebarle, P., Substituent Effects on the Electron Affinities of Perfluorobenzenes C6F5X, J. Am. Chem. Soc., 1989, 111, 15, 5592, https://doi.org/10.1021/ja00197a014 . [all data]

Eustis, Wang, et al., 2007
Eustis, S.N.; Wang, D.; Bowen, K.H.; Patwari, G.N., Photoelectron spectroscopy of hydrated hexafluorobenzene anions, J. Chem. Phys., 2007, 127, 11, 114312, https://doi.org/10.1063/1.2768349 . [all data]

Christophorou and Datkos, 1995
Christophorou, L.G.; Datkos, P.G., Effect of Temperature on the Formation and Autodestruction of Parent Anions, Int. J. Mass Spectrom. Ion Proc., 1995, 149/150, 59, https://doi.org/10.1016/0168-1176(95)04229-E . [all data]

Nakajima, Taguwa, et al., 1993
Nakajima, A.; Taguwa, T.; Hoshino, K.; Sugioka, T.; Naganuma, T.; Ono, F.; Watanabe, K.; Nakao, K., Photoelectron Spectroscopy of (C6F6)n- and (Au-C6F6)- Clusters, Chem. Phys. Lett., 1993, 214, 1, 22, https://doi.org/10.1016/0009-2614(93)85449-X . [all data]

Chen, Wiley, et al., 1994
Chen, E.C.M.; Wiley, J.R.; Batten, C.F.; Wentworth, W.E., Determination of the Electron Affinities of Molecules Using Negative Ion Mass Spectrometry, J. Phys. Chem., 1994, 98, 1, 88, https://doi.org/10.1021/j100052a016 . [all data]

Kebarle and Chowdhury, 1987
Kebarle, P.; Chowdhury, S., Electron affinities and electron transfer reactions, Chem. Rev., 1987, 87, 513. [all data]

Wentworth, Limero, et al., 1987
Wentworth, W.E.; Limero, T.; Chen, E.C.M., Electron Affinities of Hexafluorobenzene and Pentafluorobenzene, J. Phys. Chem., 1987, 91, 1, 241, https://doi.org/10.1021/j100285a051 . [all data]

Lifshitz, Tiernan, et al., 1973
Lifshitz, C.; Tiernan, T.O.; Hughes, B.M., Electron affinities from endothermic negative-ion charge transfer reactions. IV. SF6, selected fluorocarbons, and other polyatomic molecules, J. Chem. Phys., 1973, 59, 3182. [all data]

Page and Goode, 1969
Page, F.M.; Goode, G.C., Negative Ions and the Magnetron., Wiley, NY, 1969. [all data]

Maier and Thommen, 1981
Maier, J.P.; Thommen, F., Fluorescence quantum yields and lifetimes of fluorobenzene cations in selected levels of their B and C states determined by photoelectron-photoion coincidence spectroscopy, Chem. Phys., 1981, 57, 319. [all data]

Bieri, Asbrink, et al., 1981
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4 nm He(II) photoelectron spectra of organic molecules. Part IV. Fluoro-compounds (C,H,F), J. Electron Spectrosc. Relat. Phenom., 1981, 23, 281. [all data]

Bastide, Hall, et al., 1979
Bastide, J.; Hall, D.; Heilbronner, E.; Maier, J.P., He(I«alpha») photoelectron spectra of some higher aromatic perfluoro compounds, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 205. [all data]

Sell, Mintz, et al., 1978
Sell, J.A.; Mintz, D.M.; Kupperman, A., Photoelectron angular distributions of carbon-carbon «pi» electrons in ethylene, benzene, and their fluorinated derivatives, Chem. Phys. Lett., 1978, 58, 601. [all data]

Praet, Hubin-Franskin, et al., 1977
Praet, M-Th.; Hubin-Franskin, M.J.; Delwiche, J.P.; Schoos, R., Ionization and dissociation of C6F6 isomers under electron impact, Org. Mass Spectrom., 1977, 12, 297. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A., Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules, J. Am. Chem. Soc., 1972, 94, 1466. [all data]

Smith and Raymonda, 1971
Smith, D.R.; Raymonda, J.W., Rydberg states in fluorinated benzenes; hexa-, penta-, and mono- fluorobenzene, Chem. Phys. Lett., 1971, 12, 269. [all data]

Clark and Frost, 1967
Clark, I.D.; Frost, D.C., A study of the energy levels in benzene and some fluorobenzenes by photoelectron spectroscopy, J. Am. Chem. Soc., 1967, 89, 244. [all data]

Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C., The effect of fluorine on the electronic spectra and ionization potentials of molecules, Proc. Roy. Soc. (London), 1960, A258, 459. [all data]

Trudell and Price, 1979
Trudell, B.C.; Price, S.J.W., The ultraviolet photoelectron spectra of C6F5X compounds, X=(F, Cl, Br, I, H, CH3), Can. J. Chem., 1979, 57, 2256. [all data]

Kobayashi, 1978
Kobayashi, T., A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes, Phys. Lett., 1978, 69, 105. [all data]

Kobayashi and Nagakura, 1975
Kobayashi, T.; Nagakura, S., Angular distribution for the photoelectron spectra of benzene and hexafluorobenzene, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 187. [all data]

Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the «pi» orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [all data]

Dibeler, Reese, et al., 1957
Dibeler, V.H.; Reese, R.M.; Mohler, F.L., Ionization and dissociation of hexafluorobenzene by electron impact, J. Chem. Phys., 1957, 26, 304. [all data]

Adams, Smith, et al., 1985
Adams, N.G.; Smith, D.; Alge, E., Anomalous temperature dependence of the coefficient of electron attachment to hexafluorobenzene, Chem. Phys. Lett., 1985, 116, 460. [all data]

Price and Sapiano, 1974
Price, S.J.W.; Sapiano, H.J., C6F5X bond dissociation energies: determination from appearance potential measurements and correlation with thermochemical data, Can. J. Chem., 1974, 52, 4109. [all data]

Majer and Patrick, 1962
Majer, J.R.; Patrick, C.R., Electron impact on some halogenated aromatic compounds, J. Chem. Soc. Faraday Trans., 1962, 58, 17. [all data]


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