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1H-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
10.95PEPalmer, Simpson, et al., 1981LLK
11.3PEGuimon, Khayar, et al., 1989Vertical value; LL
11.0PEPalmer, Simpson, et al., 1981Vertical value; LLK
11.3PECradock, Findlay, et al., 1973Vertical value; LLK

De-protonation reactions

CHN4- + Hydrogen cation = 1H-Tetrazole

By formula: CHN4- + H+ = CH2N4

Quantity Value Units Method Reference Comment
Deltar333.7 ± 2.1kcal/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Deltar326.4 ± 2.0kcal/molIMRETaft, 1991gas phase; B

References

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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

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