A complete conformational analysis of the keto and enol forms of benzyl acetoacetate (BAA), a b-dicarbonyl compound, was carried out by ab initio calculations, at the density functional theory (DFT) level.By inspection of ...

The molecular structure of 3-(methylthio)pentane-2,4-dione (known as a-methylthio-acetylacetone, MTAA) has been investigated by means of Density Functional Theory (DFT) calculations and the results were compared with those ...