1H-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: 288-94-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Other names: Tetraazacyclopentadiene; Tetrazole
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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:
B - John E. Bartmess
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 |
|---|---|---|---|
| 10.95 | PE | Palmer, Simpson, et al., 1981 | LLK |
| 11.3 | PE | Guimon, Khayar, et al., 1989 | Vertical value; LL |
| 11.0 | PE | Palmer, Simpson, et al., 1981 | Vertical value; LLK |
| 11.3 | PE | Cradock, Findlay, et al., 1973 | Vertical value; LLK |
De-protonation reactions
CHN4- + =
By formula: CHN4- + H+ = CH2N4
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1396. ± 8.8 | kJ/mol | G+TS | Taft, 1991 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1366. ± 8.4 | kJ/mol | IMRE | Taft, 1991 | gas phase; B |
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.
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]
Taft, 1991
Taft, R.W.,
, personal communication, Aug, 1991. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
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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