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oa South African Journal of Chemistry - Computational and experimental studies on the hetero-diels-alder reactions of cross-conjugated enaminones with sulphene : research article

 

Abstract

and density functional theory (DFT) calculations have been used to investigate the feasibility of cycloaddition reactions of enaminones with sulphene. Specifically, the geometry optimizations, frequency calculations and self-consistent reaction-field (SCRF) solvent simulations in combination with higher-quality relative energies carried out at the DFT level using the 6-31+G(d) basis set suggests that the product obtained is both thermodynamically and kinetically preferred, indicating the feasibility of this reaction. Additionally, experimental studies carried out on the reactions of these enaminones with sulphene were also found to be in agreement with the theoretical predictions resulting in the synthesis of a variety of novel oxathiine derivatives having great biological and medicinal importance.

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/content/chem/62/1/EJC24479
2009-01-01
2016-12-07
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