Cavity Hydration and Competitive Binding in Methylated β-Cyclodextrin
Cavity Hydration and Competitive Binding in Methylated β-Cyclodextrin
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DOI：
10.1021/acs.jpclett.9b00939
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发表时间：
2019-06-06
影响因子：
5.7
通讯作者：
Ben-Amotz, Dor
中科院分区：
文献类型：
--
作者：
de Oliveira, Denilson Mendes;Ben-Amotz, Dor
拉曼多变量曲线分辨率（Raman-MCR）光谱用于测量含水甲基化β-环糊精（Me-beta-CD）的空腔中的水分子的振动光谱，以及定量苯对这些沃茨的竞争性排出。发现Me-beta-CD腔含有5-6个水分子，其结构与本体水的结构非常相似，尽管略多四面体且具有较少的弱氢键。苯与Me-beta-CD的结合常数（使用Raman-MCR获得）与苯与beta-CD的结合常数（先前通过其他方法测定）相似。在Me-β-CD中苯对水的竞争性置换通过明确地包括在测得的平衡常数中释放腔结合水分子来量化。
Raman multivariate curve resolution (Raman-MCR) spectroscopy is used to measure the vibrational spectrum of water molecules in the cavity of an aqueous methylated beta-cyclodextrin (Me-beta-CD), as well as to quantify the competitive expulsion of those waters by benzene. The Me-beta-CD cavity is found to contain 5-6 water molecules whose structure is remarkably similar to that of bulk water, although slightly more tetrahedral and with fewer weak hydrogen bonds. The binding constant of benzene to Me-beta-CD, obtained using Raman-MCR, is found to be similar to that of benzene to beta-CD (previously determined by other means). The competitive displacement of water by benzene in Me-beta-CD is quantified by explicitly including the release of cavity-bound water molecules in the measured equilibrium constant.