1,2,3-triazolide anion
- Formula: C2H2N3-
- Molecular weight: 68.0579
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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 |
|---|---|---|---|
| 3.4470 ± 0.0040 | LPES | Ichino, Andrews, et al., 2008 |
Protonation reactions
C2H2N3- + =
By formula: C2H2N3- + H+ = C2H3N3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 346.4 ± 2.1 | kcal/mol | G+TS | Catalan, Claramunt, et al., 1988 | gas phase; The authors state the acidity is for the 2H isomer, which is more stable(G3MP2B3)in the gas phase than the 1H isomer by 3 kcal/mol. However, only the 1H isomer is commercially available; thus, this may not be a clean equilibrium. |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 339.1 ± 2.0 | kcal/mol | IMRE | Catalan, Claramunt, et al., 1988 | gas phase; The authors state the acidity is for the 2H isomer, which is more stable(G3MP2B3)in the gas phase than the 1H isomer by 3 kcal/mol. However, only the 1H isomer is commercially available; thus, this may not be a clean equilibrium. |
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.
Ichino, Andrews, et al., 2008
Ichino, T.; Andrews, D.H.; Rathbone, G.J.; Misaizu, F.; Calvi, R.M.D.; Wren, S.W.; Kato, S.; Bierbaum, V.M.; Lineberger, W.C.,
Ion chemistry of 1H-1,2,3-Triazole,
J. Phys. Chem. B, 2008, 112, 2, 545-557, https://doi.org/10.1021/jp074824f
. [all data]
Catalan, Claramunt, et al., 1988
Catalan, J.; Claramunt, R.M.; Elguero, J.; Menedez, M.; Anvia, F.; Quian, J.H.; Taagepera, M.; Taft, R.W.,
Basicity and Acidity of Azoles. The Annelation Effect in Azoles.,
J. Am. Chem. Soc., 1988, 110, 13, 4107, https://doi.org/10.1021/ja00221a001
. [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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