Article ID Journal Published Year Pages File Type
5381409 Chemical Physics Letters 2013 14 Pages PDF
Abstract

- The meaning of the empirically defined “Parr functions” (PF) descriptors is clarified.
- PF measure local electrophilic and local nucleophilic propensities.
- PF have been successfully applied to describe polar organic reactions.
- [Nα, Nβ] SP-DFT Fukui indices are associated to PF.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
On the nature of Parr functions to predict the most reactive sites along organic polar reactions
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