Investigation of the Influence of Confinement Effect on Regioselectivity as Probed by the Fukui Function
- Conference date: 25–30 September 2008
- Location: Hersonissos, Crete (Greece)
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 ( and ) 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.
- Chemical properties
- Atomic spectra
- Density functional theory
- Electronic structure
- Molecular spectra
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