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The water mediated ring closing in the formose reaction
Author(s) -
Jalbout Abraham F.,
Pavanello Michele,
Adamowicz Ludwik
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21318
Subject(s) - closing (real estate) , ring (chemistry) , chemistry , ab initio , computational chemistry , solvent effects , solvent , mechanism (biology) , catalysis , assertion , quantum , reaction mechanism , organic chemistry , physics , quantum mechanics , computer science , political science , law , programming language
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 3 O + ) 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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007