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p-Benzoquinone

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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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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

Quantity Value Units Method Reference Comment
IE (evaluated)10.0 ± 0.1eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)191.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity183.9kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.850 ± 0.010LPESFu, Yang, et al., 2011Triplet state of neutral 2.32 eV up; B
1.8600 ± 0.0050LPESSchiedt and Weinkauf, 1999Neutral T1 state is 2.3 eV up: Siegert, Vogeler, et al., 20112; B
1.91 ± 0.10TDEqHeinis, Chowdhury, et al., 1988«DELTA»Gea(423 K) = -42.4 kcal/mol; «DELTA»Sea = -4.0 eu.; B
1.930 ± 0.048IMREFukuda and McIver, 1985«DELTA»Gea(355 K) = -43.1 kcal/mol; «DELTA»Sea =-4.0, est. from data in Heinis, Chowdhury, et al., 1988; B
1.990 ± 0.048LPDMarks, Comita, et al., 1985B
1.89 ± 0.30NBIECooper, Naff, et al., 1975B
1.370 ± 0.078SIFarragher and Page, 1966The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
10.11PELauer, Schafer, et al., 1975LLK
10.01PEKobayashi, 1975LLK
9.96 ± 0.01PIKotov and Potapov, 1972LLK
9.96 ± 0.01PIPotapov and Sorokin, 1971LLK
9.95PEDewar and Worley, 1969RDSH
9.7PITerenin, 1961RDSH
9.67 ± 0.02PIVilesov and Terenin, 1957RDSH
10.1PEBock, Mohmand, et al., 1983Vertical value; LBLHLM
9.99 ± 0.05PEDougherty and McGlynn, 1977Vertical value; LLK
10.03PECowan, Gleiter, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H2O2+11.2 ± 0.05C2H2PIPotapov and Sorokin, 1971LLK
C5H4O+11.10 ± 0.05COPIPotapov and Sorokin, 1971LLK

References

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]

Fu, Yang, et al., 2011
Fu, Q.A.; Yang, J.L.; Wang, X.B., On the Electronic Structures and Electron Affinities of the m-Benzoquinone (BQ) Diradical and the o-, p-BQ Molecules: A Synergetic Photoelectron Spectroscopic and Theoretical Study, J. Phys. Chem. A, 2011, 115, 15, 3201-3207, https://doi.org/10.1021/jp1120542 . [all data]

Schiedt and Weinkauf, 1999
Schiedt, J.; Weinkauf, R., Resonant Photodetachment via Shape and Feshbach Resonances: p-Benzoquinone Anions as a Model System, J. Chem. Phys., 1999, 110, 1, 304, https://doi.org/10.1063/1.478066 . [all data]

Siegert, Vogeler, et al., 2011
Siegert, S.; Vogeler, F.; Marian, C.M.; Weinkauf, R., Throwing light on dark states of alpha-oligothiophenes of chain lengths 2 to 6: radical anion photoelectron spectroscopy and excited-state theory, Phys. Chem. Chem. Phys., 2011, 13, 21, 10350-10363, https://doi.org/10.1039/c0cp02712j . [all data]

Heinis, Chowdhury, et al., 1988
Heinis, T.; Chowdhury, S.; Scott, S.L.; Kebarle, P., Electron Affinities of Benzo-, Naphtho-, and Anthraquinones Determined from Gas-Phase Equilibria Measurements, J. Am. Chem. Soc., 1988, 110, 2, 400, https://doi.org/10.1021/ja00210a015 . [all data]

Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr., Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN], J. Am. Chem. Soc., 1985, 107, 2291. [all data]

Marks, Comita, et al., 1985
Marks, J.; Comita, P.B.; Brauman, J.I., Threshold resonances in electron photodetachment spectra. Structural evidence for dipole-supported states, J. Am. Chem. Soc., 1985, 107, 3718. [all data]

Cooper, Naff, et al., 1975
Cooper, C.D.; Naff, W.T.; Compton, R.N., Negative ion properties of p-benzoquinone: Electron affinity and compound states, J. Chem. Phys., 1975, 63, 2752. [all data]

Farragher and Page, 1966
Farragher, A.L.; Page, F.M., Experimental Determination of Electron Affinities. Part 9. - Benzoquinone, Chloranil and Related Compounds, Trans. Farad. Soc., 1966, 62, 3072, https://doi.org/10.1039/tf9666203072 . [all data]

Lauer, Schafer, et al., 1975
Lauer, G.; Schafer, W.; Schweig, A., Assignment of the four lowest ionized states of p-benzoquinone and the question of "lone pair" splitting in this system, Chem. Phys. Lett., 1975, 33, 312. [all data]

Kobayashi, 1975
Kobayashi, T., Photoelectron spectra of p-benzoquinones, J. Electron. Spectrosc. Relat. Phenom., 1975, 7, 349. [all data]

Kotov and Potapov, 1972
Kotov, B.V.; Potapov, V.K., Ionization potentials of strong organic electron acceptors, Khim. Vys. Energ., 1972, 6, 375. [all data]

Potapov and Sorokin, 1971
Potapov, V.K.; Sorokin, V.V., Photoionization and ion-molecule reactions in quinones and alcohols, High Energy Chem., 1971, 5, 435, In original 487. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Terenin, 1961
Terenin, A., Charge transfer in organic solids, induced by light, Proc. Chem. Soc., London, 1961, 321. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Bock, Mohmand, et al., 1983
Bock, H.; Mohmand, S.; Hirabayashi, T.; Maier, G.; Reisenauer, H.P., Photoelektronen-spektroskopischer nachweis und matrix-isolierung von thio-para-benzochinonen, Chem. Ber., 1983, 116, 273. [all data]

Dougherty and McGlynn, 1977
Dougherty, D.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. 1,4-Benzoquinones, J. Am. Chem. Soc., 1977, 99, 3234. [all data]

Cowan, Gleiter, et al., 1971
Cowan, D.O.; Gleiter, R.; Hashmall, J.A.; Heilbronner, E.; Hornung, V., Interaction between the orbitals of lone pair electrons in dicarbonyl compounds, Angew. Chem. Int. Ed. Engl., 1971, 10, 401. [all data]


Notes

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