Abstract
AbstractThe catalytic cross‐coupling of chlorosilanes has recently emerged as an efficient method for the synthesis of organic silicon compounds. Direct Si−Cl bond activation by transition metals is a key elementary reaction in these methods. This theoretical study aimed to elucidate the mechanism of activation of the strong Si−Cl bond in Pd‐catalyzed coupling reaction to gain insights for rational catalyst design. Our results suggest two plausible pathways for the bond activation: (i) trans‐oxidative addition and (ii) SN2‐type oxidative addition assisted by a Lewis acid. With an increase in Cl substituents of chlorosilanes, trans‐oxidative addition highly feasible due to their higher Lewis acidities, in which the facile formation of the Pd→Si interaction enables the smooth activation of the Si−Cl bond. The general mechanism of direct Si−Cl bond activation presented here may prove useful for the rational design of catalysis in the future.
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