Spectrometric and theoretical evidence for the occurrence of tautomeric structures for selected ketones

ALLEGRETTI, P. E.; GAVERNET LUCIANA; CASTRO EDUARDO A.; FURLONG JORGE J. P.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Año: 2000 vol. 532 p. 139 - 142

0166-1280

The enolisation degree of ketones is generally favored by the increase of the steric effect exerted by the substitution a to the carbonyl group. The analysis of the corresponding mass spectra has allowed us to assign unambiguously some fragmentations to specific tautomers and to establish an acceptable correlation between the corresponding ion abundance ratios and the AM1 -MO theoretical calculation of the approximate enolisation equilibrium constants.