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.
| Identifer | oai:union.ndltd.org:netd.ac.za/oai:union.ndltd.org:tut/oai:encore.tut.ac.za:d1002008 |
| Date | 15 May 2002 |
| Creators | Markovi, Z, Engelbrecht, JP, Markovi, S |
| Publisher | A Journal of Chemical Sciences |
| Source Sets | South African National ETD Portal |
| Language | English |
| Detected Language | English |
| Type | Text |
| Format | |
| Rights | A Journal of Chemical Sciences |
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