Article ID Journal Published Year Pages File Type
1232177 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2010 12 Pages PDF
Abstract

The tautomerism of some β-ketonitriles is investigated by the analysis of their mass spectra and theoretical calculations performed at the MP2/6-31G(d,p) level. The mass spectra of some β-ketonitriles can provide valuable information regarding the keto-enol and nitrile-ketenimine equilibria taking place in the gas phase. The predictive value of this methodology is supported by the influence of the nature and size of substituents on tautomeric equilibria and the rather good correlation existing between the abundance ratios of selected fragments. Results show that the tautomeric equilibria of these bifunctional compounds can be evaluated by mass spectrometry.

Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
Authors
, , , , , ,