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Theoretical Study of the Kolbe-Schmitt Reaction Mechanism

Abstract
A theoretical study of the Kolbe-Schmitt reaction mechanism, performed using a DFT method,
reveals that the reaction between sodium phenoxide and carbon dioxide proceedswith the formation
of three transition states and three intermediates. In the first step of the reaction, a polarized ONa
bond of sodium phenoxide is attacked by the carbon dioxide molecule, and the intermediate
NaPh-CO2 complex is formed. In the next step of the reaction the electrophilic carbon atom attacks
the ring primarily at the ortho position, thus forming two new intermediates. The final product,
sodium salicylate, is formed by a 1,3-proton shift from C to O atom. The mechanism agrees with
the experimental data related to the Kolbe-Schmitt reaction.

Identiferoai:union.ndltd.org:netd.ac.za/oai:union.ndltd.org:tut/oai:encore.tut.ac.za:d1002008
Date15 May 2002
CreatorsMarkovi, Z, Engelbrecht, JP, Markovi, S
PublisherA Journal of Chemical Sciences
Source SetsSouth African National ETD Portal
LanguageEnglish
Detected LanguageEnglish
TypeText
FormatPdf
RightsA Journal of Chemical Sciences

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