Benzene, 1,4-dinitro- anion

Formula: C₆H₄N₂O₄^-
Molecular weight: 168.1075
CAS Registry Number: 34505-33-4
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Gas phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-32.5 ± 2.4	kcal/mol	R-EA	Chowdury, Grimsrud, et al., 1986	ΔGea(423 K) = -44.3 kcal/mol; ΔSea = -4.5 eu.

Reaction thermochemistry data

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Data compiled as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

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Individual Reactions

C₆H₄N₂O₄^- + F₆S^- = (C₆H₄N₂O₄^- • F₆S^-)

By formula: C₆H₄N₂O₄^- + F₆S^- = (C₆H₄N₂O₄^- • F₆S^-)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.5	kcal/mol	PHPMS	Chowdhury and Kebarle, 1986	gas phase; Entropy change calculated or estimated, DG<, Δ_rH<; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Chowdhury and Kebarle, 1986	gas phase; Entropy change calculated or estimated, DG<, Δ_rH<; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
1.9	334.	PHPMS	Chowdhury and Kebarle, 1986	gas phase; Entropy change calculated or estimated, DG<, Δ_rH<; M

C₆H₄N₂O₄^- + = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + CH₄O = (C₆H₄N₂O₄^- • CH₄O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	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

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
2.3	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄N₂O₄^- + = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + C₂H₆OS = (C₆H₄N₂O₄^- • C₂H₆OS)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	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

Δ_rG° (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
Δ_rG°	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

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
2.5	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄N₂O₄^- + = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + C₂H₃N = (C₆H₄N₂O₄^- • C₂H₃N)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	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

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
3.2	343.	PHPMS	Chowdhury, 1987	gas phase; M

C₆H₄N₂O₄^- + = C₆H₄F₄N₂O₄Si^-

By formula: C₆H₄N₂O₄^- + F₄Si = C₆H₄F₄N₂O₄Si^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.0 ± 1.0	kcal/mol	TDAs	Williamson, Knighton, et al., 2001	gas phase; at 150 C; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.20 ± 0.60	kcal/mol	TDAs	Williamson, Knighton, et al., 2001	gas phase; at 150 C; B

C₆H₄N₂O₄^- + = (C₆H₄N₂O₄^- • )

By formula: C₆H₄N₂O₄^- + F₆S = (C₆H₄N₂O₄^- • F₆S)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	<8.50	kcal/mol	IMRB	Chowdhury and Kebarle, 1986	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	<1.90	kcal/mol	IMRB	Chowdhury and Kebarle, 1986	gas phase; B

References

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Chowdury, Grimsrud, et al., 1986
Chowdury, S.; Grimsrud, E.P.; Heinis, T.; Kebarle, P., Electron affinities of perfluorobenzene and perfluorophenyl compounds, J. Am. Chem. Soc., 1986, 108, 3630. [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]

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]

Notes

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Symbols used in this document:

T	Temperature
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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