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| - Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation
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| - The Karstedt-catalyzed hydrosilylation reaction used in curing of silicone release coatings was investigatedusing first-principle quantum mechanical techniques (density functional theory) as well as semiempiricalmethods to estimate solubility parameters. The results we obtain for the catalytic cycle indicate, in agreementwith experimental results, that hydrosilylation occurs easily at room temperature. The detailed mechanismwe suggest contains the key features of the models previously proposed in the literature by Lewis and Chalk−Harrod and adds quantitative estimates of reaction energies and barriers. On the basis of the energy profilefor the catalytic cycle in the presence of inhibitor molecules and on solubility parameters for the speciesinvolved in the reaction, we conclude that the role of the inhibitors we considered is to phase-separate thecatalyst from the substrate. The reaction is thus quenched by introducing a microscopic second phase thatinterferes with the homogeneous reaction.
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