Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations
1981 ◽
Vol 36
(11)
◽
pp. 1246-1252
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Keyword(s):
The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.
1977 ◽
Vol 42
◽
pp. 85-101
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1999 ◽
pp. 2293-2302
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Keyword(s):
2000 ◽
Vol 550-551
◽
pp. 257-279
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2002 ◽
Vol 106
(16)
◽
pp. 4263-4266
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Keyword(s):
1998 ◽
Vol 560
(1-2)
◽
pp. 183-190
◽
1999 ◽
Vol 103
(51)
◽
pp. 11460-11464
◽
1991 ◽
Vol 45
◽
pp. 955-957
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