Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy

Abstract

In this work we present a study on the theoretical determination of reactivity and structures of complex phosphorus heterocycles. Applying the Fukui function and dual reactivity descriptors surprising rearrangement reactions and reactivities of a phosphorus bicycle are explained and, also the hitherto not completely understood structure of the main starting compound with a very short non-bonding CC-distance is described as a fast equilibrium in solid state rather than as non-classical ylid. Aspects on negative values of Fukui functions found in some structures are discussed.