Intrinsic relative scales of electrophilicity and nucleophilicity

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17 Citations (Scopus)

Abstract

The formulation of the second-order perturbation approach to the stabilization energy of the A-B interacting species due to charge transfer is revisited. Intrinsic (i.e., electronic) theoretical indices for both relative electrophilicity and nucleophilicity are proposed for any electrophile (A)-nucleophile (B) pairs of combining species. By using the new descriptors, an electronic analogue to the Mayr-Patz linear free relationship has been successfully tested in the context of available experimental evidence reported for reactions of primary and secondary amines with benzhydrylium ions.

Original languageEnglish
Pages (from-to)2636-2643
Number of pages8
JournalJournal of Physical Chemistry A
Volume117
Issue number12
DOIs
Publication statusPublished - 28 Mar 2013

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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