Jacobsen's catalyst interaction with polydimethylsiloxane/tetraethoxysilane network and solvent molecules: Theoretical design of a new polymeric membrane

Abstract

Theoretical calculations were used for understanding the occlusion of the Jacobsen's catalyst inside a polydimethylsiloxane/tetraethoxysilane (PDMS/TEOS) polymeric membrane. Our analysis indicates there is a partition equilibrium of the catalyst between the solvent and the swelled membrane. Density functional theory calculations at the B3LYP level predict interaction energies of the Jacobsen's catalyst with benzene, chlorobenzene, dichloromethane, tetrahydrofuran, and acetone and with a model of PDMS chain in the range of 6-8 kcal mol(-1). for methanol, the hydrogen bonding involving the coordinated chloride atom reaches 14 kcal mol(-1). These findings were used for designing a new membrane, where a diol structure was added to the side of the polymeric chain. the modified membrane should present improved retention properties.