title: Experimental and computational evidence for an inversion in guest capacity in high-generation triazine dendrimer hosts.
abstract: 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.
authors.affiliation: Department of Chemistry, Texas Christian University, Fort Worth, Texas 76129, USA.
authors.forename: Jongdoo
authors.initials: J
authors.lastname: Lim
authors.forename: Giovanni M
authors.initials: GM
authors.lastname: Pavan
authors.forename: Onofrio
authors.initials: O
authors.lastname: Annunziata
authors.forename: Eric E
authors.initials: EE
authors.lastname: Simanek
mesh_terms: D002166:Camptothecin / Q000737:chemistry*; D050091:Dendrimers / Q000138:chemical synthesis / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011721:Pyrenes / Q000737:chemistry*; D014227:Triazines / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D050091:Dendrimers; D011721:Pyrenes; D014227:Triazines; C030984:pyrene; D002166:Camptothecin