Intermolecular Interactions of Polydimethylsiloxane Oligomers with Hydroxylated and Silylated Fumed Silica: Quantum Chemical Modeling

To gain a better understanding of the microscopic intermolecular interactions between hmed silica particles and polydimethylsiloxane (PDMS) polymers, a quantum-chemical modelling in the framework of modified semiempirical AM 1 and PM3 methods has been performed for a series of superclusters simulating fragments of a real particle surface interacting with five-membered PDMS oligomers. Impacts of chemical composition and structural configuration of both substrates and oligomers on the adsorption of the latter has been studied. © 2008 VCH Verlagsgesellschaft mbH. All rights reserved.