A comparison between theoretical and experimental models of electrophilicity and nucleophilicity

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Abstract

Four different theoretical models of electrophilicity and nucleophilicity has been discussed in the light of experimental available evidence for a series of 20 benzhydrylium ions taken as reference electrophilic systems and 16 primary and secondary amines as nucleophilic systems. It is shown that the theoretical scales are linearly related to the well-known experimental ones based on the electrophilicity (E) and nucleophilicity (N and s) parameters derived by Mayr from the rate constants k20 °C associated to general electrophile-nucleophile combinations, log k20 °C = s(N + E).

Original languageEnglish
Pages (from-to)73-79
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume896
Issue number1-3
DOIs
Publication statusPublished - 28 Feb 2009

Keywords

  • DFT
  • Electrophilicity
  • Nucleophilicity
  • Scales

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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