Artículo
Mass spectrometry and theoretical calculations about the loss of methyl radical from methoxilated coumarins
Borkowski, Eduardo Jorge
; Cecati, Francisco Miguel
; Suvire, Fernando Daniel; Ruiz, Diego Manuel
; Ardanaz, Carlos Enrique; Romanelli, Gustavo Pablo
; Enriz, Ricardo Daniel
Fecha de publicación:
08/2015
Editorial:
Elsevier Science
Revista:
Journal of Molecular Structure
ISSN:
0022-2860
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
In this study we have performed CID mass spectrometry measurements and theoretical calculations in a selected series of coumarins. Our theoretical and experimental results indicate that there is room for reasonable doubts about the fragmentation way previously proposed by Shapiro and Djerassi (1965). A complementary explanation about the fragmentation way of the methyl loss from methoxy coumarins has been reported in this work. Our results demonstrated that different theoretical models are very useful to explain the fragmentation occurred in MS, supporting the usual rules of fragmentation. Although the QTAIM analysis gives a good correlation in order to explain the formation of p-quinoid resonance forms; however, the best correlation has been obtained using the NBO approximation as well as from the Wiberg indexes.
Palabras clave:
Coumarins
,
Dft Calculation
,
Mass Spectrometry
,
Nbo Method
,
Qtaim
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Articulos(CINDECA)
Articulos de CENTRO DE INV EN CS.APLICADAS "DR.JORGE J.RONCO"
Articulos de CENTRO DE INV EN CS.APLICADAS "DR.JORGE J.RONCO"
Citación
Borkowski, Eduardo Jorge; Cecati, Francisco Miguel; Suvire, Fernando Daniel; Ruiz, Diego Manuel; Ardanaz, Carlos Enrique; et al.; Mass spectrometry and theoretical calculations about the loss of methyl radical from methoxilated coumarins; Elsevier Science; Journal of Molecular Structure; 1093; 8-2015; 49-58
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