A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building

摘要

Nowadays the relevance of silicon chemistry is spreading 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 SiH_4 to a diphosphine molecule, the C_2H_4 insertion on Pt-H and Pt-SiH_3 bonds, the isomerisation of the product of the C_2H_4 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 main goal of this work has been to identify the rate determining step of both mechanisms. Moreover, by employing dynamics simulations, we have reached a possible alternative product in the oxidative addition step.