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

Oliveira, Guilherme Colherinhas de; Fileti, Eudes Eterno; Fileti, Thaciana Valentina Malaspina

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

Data

2018

Autores

Oliveira, Guilherme Colherinhas de

Fileti, Eudes Eterno

Fileti, Thaciana Valentina Malaspina

Resumo

Magnetic 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.

Citação

COLHERINHAS, 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.