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Heterogeneous Inhibition of Homogeneous Reactions : Karstedt Catalyzed Hydrosilylation
| Content Provider | Semantic Scholar |
|---|---|
| Author | Faglioni, Francesco Blanco, Mario Goddard, William A. Saunders, Dennis |
| Copyright Year | 2002 |
| Abstract | The Karstedt-catalyzed hydrosilylation reaction used in curing of silicone release coatings was investigated using first-principle quantum mechanical techniques (density functional theory) as well as semiempirical methods to estimate solubility parameters. The results we obtain for the catalytic cycle indicate, in agreement with experimental results, that hydrosilylation occurs easily at room temperature. The detailed mechanism we 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 profile for the catalytic cycle in the presence of inhibitor molecules and on solubility parameters for the species involved in the reaction, we conclude that the role of the inhibitors we considered is to phase-separate the catalyst from the substrate. The reaction is thus quenched by introducing a microscopic second phase that interferes with the homogeneous reaction. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.wag.caltech.edu/publications/sup/pdf/482.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Density functional theory Drug Allergy Energy profile (chemistry) Energy, Physics Estimated Functional theories of grammar Methamphetamine Quantum mechanics Semi-empirical quantum chemistry method Silicones |
| Content Type | Text |
| Resource Type | Article |
