Predicting the properties of a new class of host-guest complexes: C-60 fullerene and CB[9] cucurbituril

Predicting the properties of a new class of host-guest complexes: C-60 fullerene and CB[9] cucurbituril

Author Fileti, Eudes Autor UNIFESP Google Scholar
Colherinhas, Guilherme Google Scholar
Malaspina, Thaciana Autor UNIFESP Google Scholar
Institution Universidade Federal de São Paulo (UNIFESP)
Universidade Federal de Goiás (UFG)
Abstract DFT, semi-empirical and classical molecular dynamics methods were used to describe the structure and stability of the inclusion complex formed by the fullerene C-60 and the cucurbituril CB[9]. Our results indicate a high structural compatibility between the two monomers, which is evident from the potential energy curve for the inclusion process of the C-60 into the CB[9] cavity. the interaction between the two monomers is mainly of the van der Waals type and leads to a highly stable complex. Thermal contributions and environmental interaction are taken into account by the free energy of binding of -224 kJ mol(-1), indicating that even in aqueous medium the complex remains very stable.
Language English
Sponsor Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Date 2014-01-01
Published in Physical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 16, n. 41, p. 22823-22829, 2014.
ISSN 1463-9076 (Sherpa/Romeo, impact factor)
Publisher Royal Soc Chemistry
Extent 22823-22829
Origin http://dx.doi.org/10.1039/c4cp03299c
Access rights Closed access
Type Article
Web of Science ID WOS:000342766500044
URI http://repositorio.unifesp.br/handle/11600/37258

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