The water mediated ring closing in the formose reaction

Abraham F. Jalbout, Michele Pavanello, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

In this work, we investigate the ring closing mechanisms leading to the formation of formose by high-level ab initio theoretical calculations. We suggest that a water-mediated ring closing mechanism (through the use of H 3O+) is energetically the most favorable pathway for this process. Solvent effects have also been computed and the results further confirm our assertion of the catalytic effect of water in the ring-closing mechanism of the formose reaction.

Original languageEnglish (US)
Pages (from-to)2024-2031
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number10
DOIs
StatePublished - Aug 15 2007

Keywords

  • Ab initio
  • Formose
  • Nazarov
  • Pcm: Solvent effects
  • Potential energy surface

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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