Investigation of the Influence of Confinement Effect on Regioselectivity as Probed by the Fukui Function.

Spatial confinement is known to influence the electronic structure, the energy spectra and the chemical properties of atoms and molecules. The influence of confinement effects on chemical properties has recently been confirmed via the calculation of global DFT reactivity descriptors (hardness and softness) of atoms and molecules under confined conditions. In this work we investigate for the first time the influence of confinement on the Fukui function—a local reactivity index which can serve as an indicator of regioselectivity. A case study of two molecules (H₂CO and C₂H₄) is presented, by employing a simple potential barrier approach involving a single parameter. The results show an important influence of confinement on the topology of the Fukui function. [ABSTRACT FROM AUTHOR]