Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

This work extends recent developments relating simple models of electrophilicity index to the experimental Mayr's electrophilicity parameter [E. Chamorro, M. Duque-Noreña, P. Pérez, J. Mol. Struct. (THEOCHEM), in press]. We further explore here the usefulness of reactivity models based on density functional theory (DFT) to the study of nucleophilicity for organic compounds. The results for a series of primary and secondary amine and diaryl carbenium ions selected as donor and acceptor species, respectively, indicates that the simplified models are linearly related, within good agreements, to the experimental Mayr's nucleophilicity parameters, within the validity of the Mayr-Patz free energy equation, log k = s(N + E). These results contribute to further validate theoretical models for both electrophilicity and nucleophilicity in the establishment of general and independent scales of reactivity.

Original languageEnglish
Pages (from-to)145-152
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume901
Issue number1-3
DOIs
Publication statusPublished - 15 May 2009

Keywords

  • DFT
  • Electrophilicity
  • Nucleophilicity
  • Reactivity scales

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity'. Together they form a unique fingerprint.

Cite this