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Lim, Jongdoo; Pavan, Giovanni M; Annunziata, Onofrio; Simanek, Eric E
Journal of the American Chemical Society, 02/2012, Letnik: 134, Številka: 4Journal Article
The synthesis, characterization, and host–guest chemistry of high-generation triazine dendrimers are described. With pyrene and camptothecin as guests, experiments revealed that the guest capacity of odd-generation triazine dendrimers increased until generation 7 but decreased at generation 9. Molecular dynamics simulations conducted in explicit solvent showed a useful fingerprint for this behavior in radial distribution functions of water molecules penetrating the interior of the dendrimers. A linear relationship between the guest capacity of dendrimers measured experimentally and the number of water molecules within the interior determined computationally was observed.
