title: Spectrometric studies and theoretical calculations of some beta-ketonitriles.
abstract: The tautomerism of some beta-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 beta-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.
authors.affiliation: Laboratorio LADECOR, División Química Orgánica, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calle 47 y 115, (1900) La Plata, Buenos Aires, Argentina.
authors.forename: Danila
authors.initials: D
authors.lastname: Ruiz
authors.forename: Juan
authors.initials: J
authors.lastname: Giussi
authors.forename: Alberto
authors.initials: A
authors.lastname: Albesa
authors.forename: Mercedes
authors.initials: M
authors.lastname: Schiavoni
authors.forename: Jorge
authors.initials: J
authors.lastname: Furlong
authors.forename: Patricia
authors.initials: P
authors.lastname: Allegretti
mesh_terms: D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy; D008962:Models, Theoretical; D015394:Molecular Structure; D009570:Nitriles / Q000138:chemical synthesis / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D009570:Nitriles