3-aza-benzoate anion
- Formula: C6H4NO2-
- Molecular weight: 122.1020
- Information on this page:
- Other data available:
- Options:
Gas phase ion energetics data
Go To: Top, References, Notes
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° | 334.4 ± 2.0 | kcal/mol | CIDC | Schafman and Wenthold, 2007 | gas phase |
| ΔrH° | 333.4 ± 2.9 | kcal/mol | G+TS | Breuker, Knochenmuss, et al., 1999 | gas phase; Acid: nicotinic acid |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 327.4 ± 2.2 | kcal/mol | H-TS | Schafman and Wenthold, 2007 | gas phase |
| ΔrG° | 326.4 ± 2.7 | kcal/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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.