In this study the alkoxide-independent pathway of reductive elimination of C–O from palladium (p-cyanophenyl) neopentoxide complex in THF at 47 °C was investigated theoretically by use of density functional theory and the solvent polarized continuum model. On the basis of experimental results a two-pathway mechanism had been proposed: a concerted process (path a) and a two-step process (path b) initiated by inner-sphere attack of the alkoxide ligand on the ipso-carbon atom of the palladium-bound aryl group (step 1) then Pd–C heterolysis to form p-neopentoxybenzonitrile (step 2). The activation energies of the two pathways were calculated by use of the quantum mechanical approach and compared with each other and with experimental results.
Research on Chemical Intermediates – Springer Journals
Published: May 6, 2014
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