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 language | English |
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Pages (from-to) | 2636-2643 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry A |
Volume | 117 |
Issue number | 12 |
DOIs | |
Publication status | Published - 28 Mar 2013 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry