Abstract
AbstractThe regio‐ and stereoselectivity of some Paternó–Büchi reactions are studied within a density functional framework with B3LYP exchange‐correlation energy functional and 6‐31G** basis set. It is shown that although in most cases the Minimum Polarizability and the Maximum Hardness Principles (MPP and MHP) successfully predict the major oxetane products of these reactions, but in all of the considered reactions, with no exception, the main products have the lesser electrophilicity values than the minor isomers, and therefore the Minimum Electrophilicity Principle (MEP) correctly predicts the most stable stereoisomer of the reaction. Copyright © 2007 John Wiley & Sons, Ltd.
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