Abstract
Nowadays the relevance of silicon chemistry is increasing due to the applications of Si, in particular in semiconductors, in order to obtain an increasing number of performing materials. A theoretical investigation based on the Density Functional Theory has been done on the reaction paths implied in the Pt-catalysed alkene hydrosilylation, a process through which the selective grafting of organic molecules to silicon can be obtained. We studied the Si-H oxidative addition of SiH4 to a diphosphine molecule, the C2H4 insertion on Pt-H and Pt-SiH3 bonds, the isomerisation of the product of the C2H4 insertion, and the two following Si-C and C-H reductive eliminations. The set of these processes are known as the Chalk-Harrod mechanism and the modified Chalk-Harrod mechanism, respectively. The goal of this work has been to identify the rate determining step of both mechanisms. The dynamics of the oxidative addition step has been simulated.
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Giorgi, G., De Angelis, F., Re, N., Sgamellotti, A. (2003). Theoretical Analysis on Mechanisms Implied in Hybrid Integrated Circuit Building. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J.J., Zomaya, A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2658. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44862-4_36
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DOI: https://doi.org/10.1007/3-540-44862-4_36
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