Phenyl radical
- Formula: C6H5
- Molecular weight: 77.1039
- IUPAC Standard InChI: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
- IUPAC Standard InChIKey: CIUQDSCDWFSTQR-UHFFFAOYSA-N
- CAS Registry Number: 2396-01-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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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
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
View reactions leading to C6H5+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 884. | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 851.5 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH(+) ion,0K | 1149. | kJ/mol | N/A | N/A |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.0960 ± 0.0060 | LPES | Gunion, Gilles, et al., 1992 | B |
| 1.20 ± 0.20 | EIAE | Hacaloglu, Gaines, et al., 1993 | From PhNO2; B |
| 2.359 ± 0.039 | SI | Failes, Joyce, et al., 1976 | The Magnetron method, lacking mass analysis, is not considered reliable.; B |
| 2.16821 | SI | Page, 1972 | The Magnetron method, lacking mass analysis, is not considered reliable.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.32 ± 0.04 | PE | Butcher, Costa, et al., 1987 | LBLHLM |
| 8.1 ± 0.1 | PI | Sergeev, Akopyan, et al., 1972 | LLK |
| 9.20 | EI | Fisher, Palmer, et al., 1964 | RDSH |
| 8.67 ± 0.02 | PE | Butcher, Costa, et al., 1987 | Vertical value; LBLHLM |
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]
Gunion, Gilles, et al., 1992
Gunion, R.F.; Gilles, M.K.; Polak, M.L.; Lineberger, W.C.,
Ultraviolet Photoelectron Spectroscopy of the Phenide, Benzyl, and Phenoxide Anions.,
Int. J. Mass Spectrom. Ion Proc., 1992, 117, 601, https://doi.org/10.1016/0168-1176(92)80115-H
. [all data]
Hacaloglu, Gaines, et al., 1993
Hacaloglu, J.; Gaines, A.; Suzer, S.,
Determination of Electron Affinity of Phenyl Radical by Dissociative Electron Attachment Technique,
Org. Mass Spectrom., 1993, 28, 3, 285, https://doi.org/10.1002/oms.1210280324
. [all data]
Failes, Joyce, et al., 1976
Failes, R.L.; Joyce, J.T.; Walton, E.C.,
The behaviour of some dimethyl and trimethyl substituted pyridines in the magnetron,
J. Phys. D: Appl. Phys., 1976, 9, 1543. [all data]
Page, 1972
Page, F.M.,
Experimental determination of the electron affinities of inorganic radicals,
Adv. Chem. Ser., 1972, 36, 68. [all data]
Butcher, Costa, et al., 1987
Butcher, V.; Costa, M.L.; Dyke, J.M.; Ellis, A.R.; Morris, A.,
A study of the phenyl radical by vacuum ultraviolet photoelectron spectroscopy,
Chem. Phys., 1987, 115, 261. [all data]
Sergeev, Akopyan, et al., 1972
Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.,
Photoionization of the phenyl radical,
Opt. Spectrosc., 1972, 32, 121, In original 230. [all data]
Fisher, Palmer, et al., 1964
Fisher, I.P.; Palmer, T.F.; Lossing, F.P.,
The vertical ionization potentials of phenyl and phenoxy radicals,
J. Am. Chem. Soc., 1964, 86, 2741. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity ΔfH(+) ion,0K Enthalpy of formation of positive ion at 0K - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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