3-aza-benzoate anion
- Formula: C6H4NO2-
- Molecular weight: 122.1020
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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 by: John E. Bartmess
Electron affinity of neutral species
| EAneutral (eV) | Method | Reference | Comment |
|---|---|---|---|
| 4.00 ± 0.16 | D-EA | Schafman and Wenthold, 2007 | |
| 3.95 ± 0.10 | LPES | Wang, Dacres, et al., 2003 | Vertical Detachment Energy: 4.30±0.01 eV |
Protonation reactions
C6H4NO2- + =
By formula: C6H4NO2- + H+ = C6H5NO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1399. ± 8.4 | kJ/mol | CIDC | Schafman and Wenthold, 2007 | gas phase |
| ΔrH° | 1395. ± 12. | kJ/mol | G+TS | Breuker, Knochenmuss, et al., 1999 | gas phase; Acid: nicotinic acid |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1370. ± 9.2 | kJ/mol | H-TS | Schafman and Wenthold, 2007 | gas phase |
| ΔrG° | 1366. ± 11. | kJ/mol | IMRB | Breuker, Knochenmuss, et al., 1999 | gas phase; Acid: nicotinic acid |
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.
Schafman and Wenthold, 2007
Schafman, B.S.; Wenthold, P.G.,
Regioselectivity of pyridine deprotonation in the gas phase,
J. Org. Chem., 2007, 72, 5, 1645-1651, https://doi.org/10.1021/jo062117x
. [all data]
Wang, Dacres, et al., 2003
Wang, X.B.; Dacres, J.E.; Yang, X.; Broadus, K.M.; Lis, L.; Wang, L.S.; Kass, S.R.,
Photodetachment of zwitterions: Probing intramolecular Coulomb repulsion and attraction in the gas phase using pyridinium dicarboxylate anions,
J. Am. Chem. Soc., 2003, 125, 1, 296-304, https://doi.org/10.1021/ja028204y
. [all data]
Breuker, Knochenmuss, et al., 1999
Breuker, K.; Knochenmuss, R.; Zenobi, R.,
Gas-phase basicities of deprotonated matrix-assisted laser desorption/ionization matrix molecules,
Int. J. Mass Spectrom., 1999, 184, 1, 25-38, https://doi.org/10.1016/S1387-3806(98)14200-8
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EAneutral Electron affinity of neutral species ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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