ABSTRACT The aim of this research is to prepare and characterize the inclusion complex between Dicinnamalacetone (DCA) and β-CD. The inclusion complex of Dicinnamalacetone [DCA] and Beta-cyclodextrin [β-CD] was characterized both in solution and solid state by UV-visible spectroscopy, Fluorescence spectroscopy, Nano second time resolved fluorescence study, Fourier Transform Infra-red spectroscopy (FT-IR), Differential Scanning Calorimetry (DSC), Scanning Electron Microscopy (SEM), Powder X-ray diffractometry (XRD), Atomic Force Microscopy (AFM) and molecular modeling test. The 1:2 soichiometry of inclusion complex and binding constant values were determined by Benesi-Hildebrand plot and confirmed by Job's continuous variation method. FT-IR study indicated that the aromatic rings of the Dicinnamalacetone molecule were included in the β-CD cavities. The nano second time resolved fluorescence study revealed that DCA exhibits single exponential decay in aqueous medium and bi-exponential decay in β-CD medium indicating the formation of inclusion complex. From the DSC study it is observed that the thermal stability of the inclusion complex was significantly enhanced when compared with the pure compound due to strong interaction between DCA and β-CD. Furthermore, implementation of molecular modeling test confirmed that the complexation could reduce the energy of the system. The experimental studies revealed that the most predominant structure of 1:2 inclusion complex is the one in which the two aromatic ends of DCA were inserted into the cavities of two β-CD molecules.

中文翻译：

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二肉桂丙酮在 β-环糊精中的包封：1:2 包合物的物理化学评价和分子建模方法

摘要 本研究的目的是制备和表征二肉桂丙酮 (DCA) 和 β-CD 之间的包合物。通过紫外-可见光谱、荧光光谱、纳米二次分辨荧光研究、傅里叶变换红外光谱 (FT- IR)、差示扫描量热法 (DSC)、扫描电子显微镜 (SEM)、粉末 X 射线衍射 (XRD)、原子力显微镜 (AFM) 和分子建模测试。包合物和结合常数值的 1:2 化学计量由 Benesi-Hildebrand 图确定，并由 Job 的连续变异方法确认。FT-IR 研究表明二肉桂丙酮分子的芳环包含在 β-CD 腔中。纳秒时间分辨荧光研究表明，DCA 在水介质中表现出单指数衰减，在 β-CD 介质中表现出双指数衰减，表明形成了包合物。从 DSC 研究中可以看出，由于 DCA 和 β-CD 之间的强相互作用，与纯化合物相比，包合物的热稳定性显着提高。此外，分子建模测试的实施证实了络合可以降低系统的能量。实验研究表明，1:2 包合物的最主要结构是 DCA 的两个芳香末端插入两个 β-CD 分子的空腔中。纳秒时间分辨荧光研究表明，DCA 在水介质中表现出单指数衰减，在 β-CD 介质中表现出双指数衰减，表明形成了包合物。从 DSC 研究中可以看出，由于 DCA 和 β-CD 之间的强相互作用，与纯化合物相比，包合物的热稳定性显着提高。此外，分子建模测试的实施证实了络合可以降低系统的能量。实验研究表明，1:2 包合物的最主要结构是 DCA 的两个芳香末端插入两个 β-CD 分子的空腔中。纳秒时间分辨荧光研究表明，DCA 在水介质中表现出单指数衰减，在 β-CD 介质中表现出双指数衰减，表明形成了包合物。从 DSC 研究中可以看出，由于 DCA 和 β-CD 之间的强相互作用，与纯化合物相比，包合物的热稳定性显着提高。此外，分子建模测试的实施证实了络合可以降低系统的能量。实验研究表明，1:2 包合物的最主要结构是 DCA 的两个芳香末端插入两个 β-CD 分子的空腔中。