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

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dc.contributor.authorPliego, Josefredo R. [UNIFESP]
dc.contributor.authorSchiavon, Marco A.
dc.contributor.institutionUniv Fed Sao Joao del Rei
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.date.accessioned2016-01-24T13:51:41Z
dc.date.available2016-01-24T13:51:41Z
dc.date.issued2008-09-25
dc.description.abstractTheoretical 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.en
dc.description.affiliationUniv Fed Sao Joao del Rei, Dept Ciencias Nat, BR-36301160 Sao Joao Del Rei, MG, Brazil
dc.description.affiliationUnifespDepartamento de Ciências Exatas e da Terra, Universidade Federal de São Paulo, 09972-270, Diadema, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)
dc.format.extent14830-14834
dc.identifierhttp://dx.doi.org/10.1021/jp804245f
dc.identifier.citationJournal of Physical Chemistry C. Washington: Amer Chemical Soc, v. 112, n. 38, p. 14830-14834, 2008.
dc.identifier.doi10.1021/jp804245f
dc.identifier.issn1932-7447
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/30907
dc.identifier.wosWOS:000259342400022
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.titleJacobsen's catalyst interaction with polydimethylsiloxane/tetraethoxysilane network and solvent molecules: Theoretical design of a new polymeric membraneen
dc.typeinfo:eu-repo/semantics/article
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