Alternative Mechanistic Paths in the Hetero-Diels-Alder Reaction of α-Oxothiones: A Theoretical Study

DFT calculations at the B3LYP/6‐311+G(d,p) level for the C, H, and O atoms and at the 6‐311+G(2df,p) level for the S atom were used to study the hetero‐Diels–Alder reactions between several α‐oxothiones and ethylene or methyl vinyl ether (MVE). All the transition states and the intermediates along t...

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Veröffentlicht in:	European Journal of Organic Chemistry 2007-07, Vol.2007 (21), p.3547-3554
Hauptverfasser:	Legnani, Laura, Lunghi, Carlotta, Albini, Franca Marinone, Nativi, Cristina, Richichi, Barbara, Toma, Lucio
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Cycloaddition Density functional calculations Transition states
Online-Zugang:	Volltext
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