Poly(silyl ketene)s are a novel class of polymers that show potential for a range of desirable properties, such as degradability. With C=C and C=O as two sites that each can undergo polymerization, it is important to establish the fundamental reactivities of silyl ketene monomers so that products can be predicted and reactions can be planned. This work presents computational studies of the activation of silyl ketene monomers via the addition of nucleophiles. Systematic studies of reactivities are performed with respect to the identity of 1) the nucleophile, spanning a range of nucleophilicities and steric demands, 2) the monomer, varying electron-donating and -withdrawing effects and sterics, and 3) the solvent, exploring effects of different polarities. From these studies, general trends in reactivities are identified and rationalized.

Computational studies of nucleophilic addition to silyl ketenes on the route towards novel poly(silyl ketene) polymers

ACS Spring Meeting 2021

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