Ionization of cucurbiturils as a pathway to more stable host-guest complexes
| dc.citation.volume | 1083 | |
| dc.contributor.author | Chaban, Vitaly V. [UNIFESP] | |
| dc.contributor.author | Fileti, Eudes Eterno [UNIFESP] | |
| dc.contributor.author | Malaspina, Thaciana [UNIFESP] | |
| dc.coverage | Amsterdam | |
| dc.date.accessioned | 2020-07-22T13:23:01Z | |
| dc.date.available | 2020-07-22T13:23:01Z | |
| dc.date.issued | 2016 | |
| dc.description.abstract | 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. | en |
| dc.description.affiliation | Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil | |
| dc.description.affiliationUnifesp | Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil | |
| dc.description.source | Web of Science | |
| dc.format.extent | 7-11 | |
| dc.identifier | http://dx.doi.org/10.1016/j.comptc.2016.02.020 | |
| dc.identifier.citation | Computational And Theoretical Chemistry. Amsterdam, v. 1083, p. 7-11, 2016. | |
| dc.identifier.doi | 10.1016/j.comptc.2016.02.020 | |
| dc.identifier.issn | 2210-271X | |
| dc.identifier.uri | https://repositorio.unifesp.br/handle/11600/55985 | |
| dc.identifier.wos | WOS:000374427000002 | |
| dc.language.iso | eng | |
| dc.publisher | Elsevier Science Bv | |
| dc.relation.ispartof | Computational And Theoretical Chemistry | |
| dc.rights | info:eu-repo/semantics/restrictedAccess | |
| dc.subject | Ions | en |
| dc.subject | Cucurbiturils | en |
| dc.subject | Fullerene | en |
| dc.subject | Density functional theory | en |
| dc.subject | Thermodynamics | en |
| dc.subject | Electronic structure | en |
| dc.title | Ionization of cucurbiturils as a pathway to more stable host-guest complexes | en |
| dc.type | info:eu-repo/semantics/article |