The mechanism of the intramolecular Diels–Alder (IMDA) reaction of benzoquinone 1, in the absence and in the presence of three water molecules, 1w, has been studied by means of density functional theory (DFT) methods, using the M05-2X and B3LYP functionals for exploration of the potential energy surface (PES). The energy and geometrical results… (More)
A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge.… (More)
This paper describes the high yield synthesis of 5 alpha-cholestan-3 alpha-ol and 5 beta-cholestan-3 beta-ol by the reduction of 5 alpha- and 5 beta-cholestan-3-one using using potassium and lithium-tri-sec-butyl-hydroborates as reducing reagents. Attempts to obtain the same alcohols using other bulky boranes resulted in the equatorial products.