Application of mass spectrometry to the study of prototropic equilibria in 5-substituted tetrazoles in the gas phase; experimental evidence and theoretical considerations
- 1 January 1983
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 3,p. 379-383
- https://doi.org/10.1039/p29830000379
Abstract
The tautomerism of tetrazole, 5-methyltetrazole, and its isotopically substituted derivatives is discussed on the basis of their fragmentation patterns, and of quantum chemical calculations by the LCAO MO method in the CNDO/2 approximation. The equilibrium of these compounds in the gas phase is displaced towards the 2H-tautomer. Analysis of the mass spectra of 5-methyl[2H3]tetrazole revealed randomization of hydrogen between the methyl and the NH groups.Keywords
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