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- W2086620512 abstract "Abstract Various interaction ways of cavitand and C60 in 1:1 and 1:2 models have been studied by molecular mechanics and molecular dynamics methods. Their minimal energy geometries are obtained and the intermolecular energies analyzed in detail. HF/6-31G single point energy calculations for both 1:1 and 1:2 adducts are performed. Moreover, calculations were made for two cavitand configurations (BCAV and XCAV), and two 1:1 and 1:2 models using the semi-empirical molecular orbital method AM1. The computational results show that cavitand can encapsulate C60 molecules. For the 1:1 models, the complex with the largest interaction energy is that with C60 situated below the XCAV, and for the 1:2 models that with C60 situated above and below the XCAV. From these results, we predict that the final product, in an experimental process, should be in a stoichiometry 1:2, with the fullerenes positioned above and below the XCAV cavities." @default.
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- W2086620512 date "2000-01-01" @default.
- W2086620512 modified "2023-10-01" @default.
- W2086620512 title "Theoretical study of interactions between cavitand and fullerenes" @default.
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- W2086620512 doi "https://doi.org/10.1016/s0166-1280(99)00132-3" @default.
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