Benzene, positive ion
- Formula: C6H6+
- Molecular weight: 78.1113
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Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: C6H6+ + CS2 = (C6H6+ • CS2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
By formula: C6H6+ + C6F6 = (C6H6+ • C6F6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27. | cal/mol*K | N/A | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.0 | 300. | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
By formula: C6H6+ + C6HF5 = (C6H6+ • C6HF5)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27. | cal/mol*K | N/A | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.1 | 300. | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
By formula: C6H6+ + C6H2F4 = (C6H6+ • C6H2F4)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.0 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
By formula: C6H6+ + C6H2F4 = (C6H6+ • C6H2F4)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27. | cal/mol*K | N/A | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.1 | 300. | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
By formula: C6H6+ + C6H3F3 = (C6H6+ • C6H3F3)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
By formula: C6H6+ + C6H4F2 = (C6H6+ • C6H4F2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27. | cal/mol*K | N/A | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.3 | 330. | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
By formula: C6H6+ + C6H4F2 = (C6H6+ • C6H4F2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.9 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
By formula: C6H6+ + C6H4F2 = (C6H6+ • C6H4F2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.3 | kcal/mol | MPI | Ernstberger, Krause, et al., 1990 | gas phase |
By formula: C6H6+ + C6H5F = (C6H6+ • C6H5F)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 6.6 | kcal/mol | PI | Ruhl, Bisling, et al., 1986 | gas phase; from vIP of perpendicular dimer |
ΔrH° | 17.0 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
By formula: C6H6+ + C6H6 = (C6H6+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14. ± 8. | kcal/mol | AVG | N/A | Average of 7 out of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.8 | cal/mol*K | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase |
ΔrS° | 27. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase |
ΔrS° | 23. | cal/mol*K | HPMS | Field, Hamlet, et al., 1969 | gas phase |
By formula: (C6H6+ • C6H6) + C6H6 = (C6H6+ • 2C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.8 ± 0.5 | kcal/mol | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.8 | cal/mol*K | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase |
By formula: (C6H6+ • 2C6H6) + C6H6 = (C6H6+ • 3C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.0 | kcal/mol | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Hiraoka, Fujimaki, et al., 1991 | gas phase; Entropy change calculated or estimated |
By formula: (C6H6+ • 5C6H6) + C6H6 = (C6H6+ • 6C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.5 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 6C6H6) + C6H6 = (C6H6+ • 7C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.3 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 7C6H6) + C6H6 = (C6H6+ • 8C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.0 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 8C6H6) + C6H6 = (C6H6+ • 9C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.9 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 9C6H6) + C6H6 = (C6H6+ • 10C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.8 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 10C6H6) + C6H6 = (C6H6+ • 11C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.8 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 11C6H6) + C6H6 = (C6H6+ • 12C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.0 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 12C6H6) + C6H6 = (C6H6+ • 13C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.3 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: (C6H6+ • 13C6H6) + C6H6 = (C6H6+ • 14C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.1 | kcal/mol | PDiss | Beck and Hecht, 1991 | gas phase |
By formula: C6H6+ + C6H12 = (C6H6+ • C6H12)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27. | cal/mol*K | N/A | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.2 | 295. | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; Entropy change calculated or estimated |
By formula: C6H6+ + HCl = (C6H6+ • HCl)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.3 | kcal/mol | PI | Walters, Grover, et al., 1985 | gas phase |
References
Go To: Top, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Meot-Ner (Mautner), Hamlet, et al., 1978
Meot-Ner (Mautner), M.; Hamlet, P.; Hunter, E.P.; Field, F.H.,
Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies,
J. Am. Chem. Soc., 1978, 100, 17, 5466, https://doi.org/10.1021/ja00485a034
. [all data]
Ernstberger, Krause, et al., 1990
Ernstberger, B.; Krause, H.; Kiermeier, A.; Neusser, H.J.,
Multiphoton ionization and dissociation of mixed van der Waals clusters in a linear reflectron time-of-flight mass spectrometer,
J. Chem. Phys., 1990, 92, 9, 5285, https://doi.org/10.1063/1.458603
. [all data]
Ruhl, Bisling, et al., 1986
Ruhl, E.; Bisling, P.G.F.; Brutschy, B.; Baumgartel, H.,
Photoionization of Aromatic van der Waals Complexes in a Supersonic Jet,
Chem. Phys. Lett., 1986, 126, 3-4, 232, https://doi.org/10.1016/S0009-2614(86)80075-6
. [all data]
Hiraoka, Fujimaki, et al., 1991
Hiraoka, K.; Fujimaki, S.; Aruga, K.; Yamabe, S.,
Stability and Structure of Benzene Dimer Cation (C6H6)2+,
J. Chem. Phys., 1991, 95, 11, 8413, https://doi.org/10.1063/1.461270
. [all data]
Field, Hamlet, et al., 1969
Field, F.H.; Hamlet, P.; Libby, W.F.,
Effect of Temperature on the Mass Spectrum of Benzene at High Pressures,
J. Am. Chem. Soc., 1969, 91, 11, 2839, https://doi.org/10.1021/ja01039a003
. [all data]
Beck and Hecht, 1991
Beck, S.M.; Hecht, J.H.,
Photofragmentation of Mass - Selected (C6H6)n+ Clusters: Measurement of Monomer - Cluster Binding Energy for n = 7 - 15,
J. Chem. Phys., 1991, 96, 3, 1975, https://doi.org/10.1063/1.462099
. [all data]
Walters, Grover, et al., 1985
Walters, E.A.; Grover, J.R.; White, M.G.; Hui, E.T.,
On the Structure and Thermochemistry of the van der Waals Molecule C6H6.HCl and its Photoion (C6H6.HCl)+,
J. Phys. Chem., 1985, 89, 18, 3814, https://doi.org/10.1021/j100264a009
. [all data]
Notes
Go To: Top, Ion clustering data, References
- Symbols used in this document:
T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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