A theoretical scale for pericyclic and pseudopericyclic reactions

E. Chamorro, R. Notario, J. C. Santos, P. Pérez

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

A simple, unique scale based on the analysis of electron localization function (ELF) is introduced in order to categorize the degree of pericyclicity of a given electrocyclic concerted transition state. The nature of pericyclic/pseudopericyclic bonding at such type transition states becomes thus described in terms of a local measure of the Pauli repulsion. The nature of bonding of ten cycloaddition transition states associated to the reaction between ethylene and formaldehyde and buta-1,3-dien-one and simple substituted derivatives, has been discussed in this context.

Original languageEnglish
Pages (from-to)136-140
Number of pages5
JournalChemical Physics Letters
Volume443
Issue number1-3
DOIs
Publication statusPublished - 27 Jul 2007

ASJC Scopus subject areas

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

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