Abstract
The mechanisms of the carboxylation reactions of lithium and sodium phenoxides are investigated by means of the DFT method with a CEP-31 + G(d) basis set. The introduction of diffusion functions does not affect the outcome of the calculations. As a consequence, the results of this investigation are in good agreement with the findings obtained by means of the LANL2DZ basis set. Lithium phenoxide yields only salicylic acid in the Kolbe-Schmitt reaction. The reaction of sodium phenoxide can proceed in the ortho and para positions, but the para-substituted product can be expected at a very low concentration in the reaction mixture. The deviation of lithium and sodium phenoxides from the mechanisms of carboxylations of other alkali metals is a consequence of the small ionic radii of lithium and sodium.
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