Navegando por Palavras-chave "Fullerene"

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    Does the Like Dissolves Like Rule Hold for Fullerene and Ionic Liquids?
    (Springer, 2014-06-01) Chaban, Vitaly V.; Maciel, Cleiton; Fileti, Eudes Eterno [UNIFESP]; Univ Southern Denmark; Universidade Federal do ABC (UFABC); Universidade Federal de São Paulo (UNIFESP)
    Over 150 solvents have been probed to dissolve light fullerenes, but with a quite moderate success. We uncover unusual mutual polarizability of C-60 fullerene and selected room-temperature ionic liquids, which can be applied in numerous applications, e.g. to significantly promote solubility/miscibility of the highly hydrophobic C-60 molecule. We report electron density and molecular dynamics analysis supported by the state-of-the-art hybrid density functional theory and empirical simulations with a specifically refined potential. the analysis suggests the workability of the proposed scheme and opens a new direction to obtain well-dispersed fullerene containing systems. A range of common molecular solvents and novel ionic solvents are compared to 1-butyl-3-methylimidazolium tetrafluoroborate.
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    Ionization of cucurbiturils as a pathway to more stable host-guest complexes
    (Elsevier Science Bv, 2016) Chaban, Vitaly V. [UNIFESP]; Fileti, Eudes Eterno [UNIFESP]; Malaspina, Thaciana [UNIFESP]
    Cucurbiturils are particularly interesting to chemists, because these macrocyclic molecules are suitable hosts for many neutral and cationic species. Allegedly, the host-guest binding originates from hydrophobic effects and ion-dipole interactions in the case of cationic guests. An elementary unit of cucurbiturils (glycoluril unit) consists of two fused imidazole rings. Each of these rings can be ionized. We report ionized cucurbiturils and discuss their binding to C-60 fullerene using an electronic-structure approach. We assert that the ionization of cucurbiturils fosters C-60- cucurbituril binding due to significant polarization of electron density in C-60. Our results suggest a previously unexplored pathway to additionally increase stability of the host-guest complexes. (C) 2016 Elsevier B.V. All rights reserved.