title: Predicting the properties of a new class of host-guest complexes: C60 fullerene and CB[9] cucurbituril.
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 C60 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 C60 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.
authors.affiliation: Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil. thaciana.malaspina@unifesp.br fileti@gmail.com.
authors.forename: Eudes
authors.initials: E
authors.lastname: Fileti
authors.forename: Guilherme
authors.initials: G
authors.lastname: Colherinhas
authors.forename: Thaciana
authors.initials: T
authors.lastname: Malaspina