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

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

Author Pliego, Josefredo R. Google Scholar
Schiavon, Marco A. Google Scholar
Institution Univ Fed Sao Joao del Rei
Universidade Federal de São Paulo (UNIFESP)
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.
Language English
Sponsor Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)
Date 2008-09-25
Published in Journal of Physical Chemistry C. Washington: Amer Chemical Soc, v. 112, n. 38, p. 14830-14834, 2008.
ISSN 1932-7447 (Sherpa/Romeo, impact factor)
Publisher Amer Chemical Soc
Extent 14830-14834
Origin http://dx.doi.org/10.1021/jp804245f
Access rights Closed access
Type Article
Web of Science ID WOS:000259342400022
URI http://repositorio.unifesp.br/handle/11600/30907

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