Mass spectral and theoretical studies of the tautomerism of b-diketones

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

Asian Journal of specroscopy

Año: 2001 vol. 2 p. 63 - 68

The tautomerism of B-diketones is investigated experimentally by means the analysis of their mass spectra and theoretically through semi-empirical molecular orbital calculations. The influence of substitution is discussed and it is found to be consistent with the expected electronic and steric effects. Acceptable correlation between the experimental data and theoretical results are found not only with the neutral species but also with the molecular ions. Both methods provide a useful tool to study the enolization phenomena. Some possible future extensios are pointed out.