o-Benzoquinone


Reaction 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.

Data compiled by: John E. Bartmess

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Individual Reactions

(CAS Reg. No. 20217-29-2 • 4294967295o-Benzoquinone) + o-Benzoquinone = CAS Reg. No. 20217-29-2

By formula: (CAS Reg. No. 20217-29-2 • 4294967295C6H4O2) + C6H4O2 = CAS Reg. No. 20217-29-2

Quantity Value Units Method Reference Comment
Δr438. ± 23.kJ/molN/AFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale

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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
1.900 ± 0.010LPESFu, Yang, et al., 2011Triplet state of neutral 1.68 eV up; B
1.90 ± 0.13IMRBFattahi, Kass, et al., 2005B
1.620 ± 0.048LPDMarks, Comita, et al., 1985B

Ionization energy determinations

IE (eV) Method Reference Comment
9.60PESchang, Gleiter, et al., 1978Vertical value; LLK
9.6PEKoenig, Smith, et al., 1977Vertical value; LLK

UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Nagakura and Kuboyama, 1954
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 12186
Instrument Beckman DU
Melting point 60-70 dec

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, UV/Visible spectrum, Notes

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

Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [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]

Fattahi, Kass, et al., 2005
Fattahi, Alireza; Kass, Steven R.; Liebman, Joel F.; Matos, M. Agostinha R.; Miranda, Margarida S.; Morais, Victor M.F., The Enthalpies of Formation of o -, m -, and p -Benzoquinone: Gas-Phase Ion Energetics, Combustion Calorimetry, and Quantum Chemical Computations Combined, J. Am. Chem. Soc., 2005, 127, 16, 6116-6122, https://doi.org/10.1021/ja042612f . [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]

Schang, Gleiter, et al., 1978
Schang, P.; Gleiter, R.; Rieker, A., The He(I) photoelectron spectrum of cyclobutene-1,2-dione and o-benzoquinone, Ber. Bunsen-Ges. Phys. Chem., 1978, 82, 629. [all data]

Koenig, Smith, et al., 1977
Koenig, T.; Smith, M.; Snell, W., The He(I) photoelectron spectrum of cyclopentadienone, J. Am. Chem. Soc., 1977, 99, 6663. [all data]

Nagakura and Kuboyama, 1954
Nagakura, S.; Kuboyama, A., J. Am. Chem. Soc., 1954, 76, 1003. [all data]


Notes

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