2H-Tetrazole
- Formula: CH2N4
- Molecular weight: 70.0534
- IUPAC Standard InChI: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
- IUPAC Standard InChIKey: KJUGUADJHNHALS-UHFFFAOYSA-N
- CAS Registry Number: 100043-29-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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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 as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.0 | PE | Palmer, Simpson, et al., 1981 | LLK |
| 11.3 | PE | Guimon, Khayar, et al., 1989 | Vertical value; LL |
| 11.3 | PE | Cradock, Findlay, et al., 1973 | Vertical value; LLK |
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 by: Robert C. Dunbar
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
+
= (
•
)
By formula: K+ + CH2N4 = (K+ • CH2N4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 89.1 ± 5.0 | kJ/mol | CIDT | Rodgers and Armentrout, 2000 |
+
= (
•
)
By formula: Li+ + CH2N4 = (Li+ • CH2N4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 151. ± 7.1 | kJ/mol | CIDT | Rodgers and Armentrout, 2000 |
+
= (
•
)
By formula: Na+ + CH2N4 = (Na+ • CH2N4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 115. ± 4.2 | kJ/mol | CIDT | Rodgers and Armentrout, 2000 |
References
Go To: Top, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Palmer, Simpson, et al., 1981
Palmer, M.H.; Simpson, I.; Wheeler, J.R.,
Gas phase tautomerism in the triazoles and tetrazoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations,
Z. Naturforsch. A:, 1981, 36, 1246. [all data]
Guimon, Khayar, et al., 1989
Guimon, C.; Khayar, S.; Gracian, F.; Begtrup, M.; Pfister-Guillouzo, G.,
HeI photoelectron and theoretical study of the gas phase flash pyrolysis of tetrazole and analysis of CN2H2 energy hypersurface,
Chem. Phys., 1989, 138, 157. [all data]
Cradock, Findlay, et al., 1973
Cradock, S.; Findlay, R.H.; Palmer, M.H.,
The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations,
Tetrahedron, 1973, 29, 2173. [all data]
Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B.,
Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation,
Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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