GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions

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dc.creatorOliveira, Guilherme Colherinhas de
dc.creatorFileti, Eudes Eterno
dc.creatorFileti, Thaciana Valentina Malaspina
dc.date.accessioned2024-01-15T14:58:05Z
dc.date.available2024-01-15T14:58:05Z
dc.date.issued2018
dc.description.abstractMagnetic shielding constants for an isolated fullerene C60, cucurbituril CB[9], and the host-guest complex C60@CB[9] were calculated as a function of separation of the monomers. Our results in the gas phase and water indicate a significant variation of the magnetic properties for all atoms of the monomers in the complex and after liberation of fullerene C60 from the interior of the CB[9] cavity. The interaction between the two monomers results in a charge transfer that collaborates with a redistribution of electron density to deshield the monomers.
dc.identifier.citationCOLHERINHAS, Guilherme; FILETI, Eudes Eterno; MALASPINA,Thaciana. GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions. Journal of Molecular Modeling, Berlin, v. 24, e181, 2018. DOI: 10.1007/s00894-018-3719-3. Disponível em: https://link.springer.com/article/10.1007/s00894-018-3719-3. Acesso em: 15 set. 2023.
dc.identifier.doi10.1007/s00894-018-3719-3
dc.identifier.issn1610-2940
dc.identifier.issne- 0948-5023
dc.identifier.urihttps://link.springer.com/article/10.1007/s00894-018-3719-3
dc.language.isoeng
dc.publisher.countryAlemanha
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleGIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions
dc.typeArtigo

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