Spectroscopic investigations and crystal structure from synchrotron powder data of the inclusion complex of β-cyclodextrin with atenolol
Spectroscopic investigations and crystal structure from synchrotron powder data of the inclusion complex of β-cyclodextrin with atenolol
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DOI：
10.1016/j.saa.2007.10.021
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发表时间：
2008-10-01
影响因子：
4.4
通讯作者：
Hernanz, Antonio
中科院分区：
文献类型：
--
作者：
Borodi, Gheorghe;Bratu, Ioan;Hernanz, Antonio
用H-1 NMR和紫外-可见光谱研究了阿替洛尔与β -环糊精（β - cd）在水溶液中的包合物。该包合物的化学计量学为等摩尔（1:1），并通过紫外-可见光谱测定了其稳定常数。采用直接空间搜索技术从同步加速器粉末衍射数据中求解了β - cd -阿替洛尔（1:1）包合物的晶体结构。晶体结构模型和1h NMR数据非常一致，并且在Hyperchem MM+分子动力学结果的支持下，表明哪些质子可能参与了导致该主客复合物超分子结构的包合过程。(C) 2007 Elsevier B.V.版权所有
Inclusion complexes of atenolol with beta-cyclodextrin (beta-CD) in aqueous solution have been investigated with H-1 NMR and UV-vis spectroscopy. The stoichiometry of this inclusion complex was established to be equimolar (1:1) and its stability constant was determined by UV-vis spectroscopy. The crystal structure of the beta-CD-atenolol (1:1) inclusion compound has been solved from synchrotron powder diffraction data using direct-space search techniques. The crystal structure model and 1 H NMR data are in good agreement and, with support of Hyperchem MM+ molecular dynamics results, suggest which protons are likely to be involved in the inclusion process that leads to the supramolecular architecture of this guest-host complex. (C) 2007 Elsevier B.V. All rights reserved.