6533b825fe1ef96bd1282074
RESEARCH PRODUCT
On the nature of parr functions to predict the most reactive sites along organic polar reactions
Patricia PérezLuis R. DomingoEduardo Chamorrosubject
Field (physics)ChemistryComputational chemistryGeneral Physics and AstronomyPolarDensity functional theoryStatistical physicsPhysical and Theoretical ChemistryChemical reactionTheory baseddescription
Abstract Very recently, local electrophilic and nucleophilic “Parr functions” were empirically introduced (L.R. Domingo, P. Perez, J.A. Saez RSC Adv. 3 (2013) 1486) in order to properly characterize the most reactive sites along polar chemical reactions. This Letter reports a theoretical advance to the new methodology by identifying these quantities with key Fukui descriptors of the spin-polarized density functional theory . Given such framework properly incorporates the treatment of both charge-transfer and spin-polarization, this finding provides a significant insight and substantial step forward within the field of a chemical reactivity theory based on the conceptual framework of density functional theory.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-09-01 |