Mass spectrometric study and theoretical calculations on the tautomerism of nitrocompound-nitronic acid

Abstract

The tautomerism of nitrocompounds is investigated by the analysis of their mass spectra and semiempirical molecular orbital calculations. The influence of substitution is discussed and found to be consistent with the expected electronic and steric effects. Reactivity studies are supporting as well. Acceptable correlation between the experimental data and theoretical results are found only with the neutral molecules although calculations were also done with the corresponding molecular ions. Both methods provide a useful tool to study the tautomerization phenomena.