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Título: | Experimental and Computational Studies on the Gas-Phase Acidity of 5,5-Dialkyl Barbituric Acids |
Autor: | Dávalos, J.Z. CSIC ORCID ; González, Javier CSIC; Oliva, José M. CSIC ORCID; Urrunaga, Emma J.; Lago, A.F. | Palabras clave: | Gas phase-acidity Alkyl-barbituric acids Extended kinetic Cooks method |
Fecha de publicación: | 25-jun-2021 | Editor: | American Chemical Society | Citación: | Journal of the American Society for Mass Spectrometry 32: 2162-2167 (2021) | Resumen: | The gas phase acidities (GA) of 5,5-alkylbarbituric acids have been experimentally determined by electrospray ionization-triple quadrupole (ESI-TQ) mass spectrometry and by using the extended kinetic Cooks method (EKCM). The GAs of C-H (1330.9 ± 10.0 kJ mol-1) and N-H (1361.5 ± 10.5 kJ mol-1) deprotonated sites of bifunctional barbituric acid were determined from the selective production of their corresponding heterodimers. The GA value in the N-H site was confirmed by measuring the GAs of 5,5-dimethyl- and 5,5-diethyl barbituric acids (∼1368 kJ mol-1). The experimental results have been rationalized and discussed with the support of quantum chemical calculations with Gaussian-n (G3 and G4) composite methods, which confirmed the excellent consistency of the results. | Descripción: | 6 pags., 5 figs., 1 tab. -- This work is dedicated to Prof. Rafael Notario (IQFR-CSIC). | Versión del editor: | http://dx.doi.org/10.1021/jasms.1c00123 | URI: | http://hdl.handle.net/10261/255932 | DOI: | 10.1021/jasms.1c00123 | Identificadores: | doi: 10.1021/jasms.1c00123 issn: 1879-1123 |
Aparece en las colecciones: | (IQF) Artículos |
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