期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 134, 期 4, 页码 1942-1945出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja210122z
关键词
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资金
- NIH [R01GM064560]
- Robert A. Welch Foundation [A-0008]
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.
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