Experimental and theoretical study of the inclusion complexes of 3-carboxycoumarin acid with 尾- and 2-hydroxypropyl-尾-cyclodextrins

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• 作者：Cristina Tablet ; Liliana Minea ; Luigi Dumitrache ; Mihaela Hillebrand ; ^{mihh@gw-chimie.math.unibuc.ro} ; ^{mihaela.hillebrand@gmail.com}
• 关键词：Cyclodextrin inclusion complexes ; Fluorescence ; Induced circular dichroism ; Molecular modeling
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：15 June, 2012
• 卷：92
• 期：Complete
• 页码：56-63
• 文件大小：707 K

摘要

The association process of a host-guest system, cyclodextrins (CyD) - 3-carboxycoumarin acid (3CCA) was followed by means of UV-vis, circular dichroism and steady-state fluorescence spectroscopies in buffer solution at pH = 1. The experimental data were analyzed in order to get information on the stoichiometry, the equilibrium constants and the geometry of the inclusion complexes. In the circular dichroism spectra, a positive induced signal was obtained reflecting that the guest penetrates the cavity in such a way that the transition moment of the electronic band is quasi parallel to the host main axis. The experimental data are supported by the DFT and TDDFT (B3LYP/6-31G) calculations performed on the isolated ligand and by TDDFT (ZINDO) calculations carried out on the supramolecular ligand-cyclodextrin system.