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Mass spectrometry of β-ketoesters. Some evidence of their
tautomerism Patricia E. Allegretti,a Eduardo A. Castrob and Jorge J. P. Furlonga,*
aLaboratorio de
Estudio de Compuestos Orgánicos (LADECOR), División Química Orgánica, Departamento de Química, Facultad de Ciencias Exactas,
Universidad Nacional de La Plata, (1900) La Plata, Buenos Aires, Argentina
bINIFTA (UNLP-CONICET-CIC), Departamento de Química, Facultad de
Ciencias Exactas, Universidad Nacional de La Plata, Diagonal 113 y 64, Suc. 4, C. C. 16, (1900) La Plata, Buenos Aires, Argentina
ABSTRACT:
Mass spectrometric evidence of
tautomerism is reported for β-ketoesters. The analysis of the corresponding mass spectra has allowed specific assignment of fragment ions to tautomers. The predictive
value of this methodology is supported by the influence of substitution pattern of these compounds on these equilibria. Experimental data are strongly supported by AM1
semiempirical calculations indicating that mass spectrometry could be resourced as a tool for the investigation of tautomerism of neutral species in the gas phase.
Keywords:
tautomerism,
β-Ketoesters, mass spectrometry, theoretical calculations
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