The water mediated ring closing in the formose reaction

Abraham F. Jalbout, Michele Pavanello, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

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closing
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Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The water mediated ring closing in the formose reaction. / Jalbout, Abraham F.; Pavanello, Michele; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 107, No. 10, 15.08.2007, p. 2024-2031.

Research output: Contribution to journalArticle

Jalbout, Abraham F. ; Pavanello, Michele ; Adamowicz, Ludwik. / The water mediated ring closing in the formose reaction. In: International Journal of Quantum Chemistry. 2007 ; Vol. 107, No. 10. pp. 2024-2031.
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