The water mediated ring closing in the formose reaction

Abraham F. Jalbout; Michele Pavanello; Ludwik Adamowicz

doi:10.1002/qua.21318

The water mediated ring closing in the formose reaction

Abraham F. Jalbout, Michele Pavanello, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	2024-2031
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	10
DOIs	https://doi.org/10.1002/qua.21318
State	Published - 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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10.1002/qua.21318

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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.",

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AU - Jalbout, Abraham F.

AU - Pavanello, Michele

AU - Adamowicz, Ludwik

PY - 2007/8/15

Y1 - 2007/8/15

N2 - 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.

AB - 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.

KW - Ab initio

KW - Formose

KW - Nazarov

KW - Pcm: Solvent effects

KW - Potential energy surface

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JF - International Journal of Quantum Chemistry

IS - 10

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The water mediated ring closing in the formose reaction

Abstract

Keywords

ASJC Scopus subject areas

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