o-Benzoquinone
- Formula: C6H4O2
- Molecular weight: 108.0948
- IUPAC Standard InChI: InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
- IUPAC Standard InChIKey: WOAHJDHKFWSLKE-UHFFFAOYSA-N
- CAS Registry Number: 583-63-1
- Chemical structure:
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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 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 ± 0.010 | LPES | Fu, Yang, et al., 2011 | Triplet state of neutral 1.68 eV up; B |
| 1.90 ± 0.13 | IMRB | Fattahi, Kass, et al., 2005 | B |
| 1.620 ± 0.048 | LPD | Marks, Comita, et al., 1985 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.60 | PE | Schang, Gleiter, et al., 1978 | Vertical value; LLK |
| 9.6 | PE | Koenig, Smith, et al., 1977 | Vertical value; LLK |
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.
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]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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