Variation of the Electrophilicity Index along the Reaction Path

Eduardo Chamorro, Pratim K. Chattaraj, Patricio Fuentealba

Research output: Contribution to journalArticlepeer-review

212 Citations (Scopus)

Abstract

A study was performed on the variation of the electrophilicity index along the reaction path. Implications within the widely used finite difference approximation for density-functional based reactivity descriptors, their relationship with the maximum hardness principle (MHP) and the reliability of the general relationships were tested. The results showed that under the conditions for the existence of a MHP, a minimum electrophilicity principle existed.

Original languageEnglish
Pages (from-to)7068-7072
Number of pages5
JournalJournal of Physical Chemistry A
Volume107
Issue number36
DOIs
Publication statusPublished - 11 Sep 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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