Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion + propene: A VBSCF study

Nathan Harris, Wu Wei, William H. Saunders*, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Direct computational evidence is presented that the lag in delocalization at the transition state in proton transfers from carbon acids yielding delocalized anions provides the lowest energy path. It does not, contrary to a common assumption, deprive the transition structure of all resonance stabilization that could otherwise lower the barrier.

Original languageEnglish
Pages (from-to)259-262
Number of pages4
JournalJournal of Physical Organic Chemistry
Volume12
Issue number3
DOIs
StatePublished - Mar 1999

Keywords

  • Delocalization
  • Identity proton transfer
  • Non-perfect synchronization
  • Resonance stabilization, VBSCF

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