Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions

Jorge Soto-Delgado, Arie Aizman, Luis R. Domingo, Renato Contreras

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels-Alder reactions.

Original languageEnglish
Pages (from-to)272-277
Number of pages6
JournalChemical Physics Letters
Volume499
Issue number4-6
DOIs
Publication statusPublished - 29 Oct 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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