期刊
SUPRAMOLECULAR CHEMISTRY
卷 26, 期 3-4, 页码 251-258出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/10610278.2013.852674
关键词
cucurbit[7]uril; binding affinity; host-guest complexation; molecular container; computational chemistry
资金
- National Science Foundation [CHE1110911]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1110911] Funding Source: National Science Foundation
We determined the relative binding constants (K-rel) for guests 1-19 towards cucurbit[7]uril by H-1 NMR competition experiments in 100 mM Na3PO4-buffered D2O. In these experiments, we use guest 11 as the reference guest because of its strong binding towards CB[7] and its advantageous spectroscopic properties (e.g. slow exchange on NMR timescale and distinct resonances for key protons). To convert the determined K-rel values to absolute binding constants, we performed a direct UV-vis titration of 1 with CB[7] to determine K-a for CB[7]root 1. The trends in the determined values of K-rel and K-a are discussed with respect to the importance of the concentration of metal ions in the buffer, the influence of hydroxyl groups located at the portals or inside the CB[7] cavity, geometry of the guest (e.g. regioisomers), the number of guest C atoms and secondary electrostatic interactions.
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