Benzene, 1,4-dinitro- anion
- Formula: C6H4N2O4-
- Molecular weight: 168.1075
- CAS Registry Number: 34505-33-4
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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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Clustering reactions
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + CH4O = (C6H4N2O4- • CH4O)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 2.3 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 2.3 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + C2H3N = (C6H4N2O4- • C2H3N)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 3.2 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 3.2 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + C2H6OS = (C6H4N2O4- • C2H6OS)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 4.4 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.4 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + C3H7NO = (C6H4N2O4- • C3H7NO)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 2.5 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 2.5 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = C6H4F4N2O4Si-
By formula: C6H4N2O4- + F4Si = C6H4F4N2O4Si-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 21.0 ± 1.0 | kcal/mol | TDAs | Williamson, Knighton, et al., 2001 | gas phase; at 150 C; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 4.20 ± 0.60 | kcal/mol | TDAs | Williamson, Knighton, et al., 2001 | gas phase; at 150 C; B |
C6H4N2O4- + F6S- = (C6H4N2O4- • F6S-)
By formula: C6H4N2O4- + F6S- = (C6H4N2O4- • F6S-)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 8.5 | kcal/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; Entropy change calculated or estimated, DG<, ΔrH<; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 20. | cal/mol*K | N/A | Chowdhury and Kebarle, 1986 | gas phase; Entropy change calculated or estimated, DG<, ΔrH<; M |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 1.9 | 334. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; Entropy change calculated or estimated, DG<, ΔrH<; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + F6S = (C6H4N2O4- • F6S)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | <8.50 | kcal/mol | IMRB | Chowdhury and Kebarle, 1986 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | <1.90 | kcal/mol | IMRB | Chowdhury and Kebarle, 1986 | gas phase; B |
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.
Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P.,
Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Chowdhury, 1987
Chowdhury, S. Grimsrud,
Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Williamson, Knighton, et al., 2001
Williamson, D.H.; Knighton, W.B.; Grimsrud, E.P.,
Lewis acid-base interactions of SiF4 with molecular anions formed by electron capture reactions,
Int. J. Mass Spectrom., 2001, 206, 1-2, 53-61, https://doi.org/10.1016/S1387-3806(00)00388-2
. [all data]
Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P.,
Role of Binding Energies in A-.B and A.B- Complexes in the Kinetics of Gas Phase Electron Transfer Reactions:A- + B = A + B- Involving Perfluoro Compounds: SF6, C6F11CF3,
J. Chem. Phys., 1986, 85, 9, 4989, https://doi.org/10.1063/1.451687
. [all data]
Notes
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- 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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