D-樟脑与β-环糊精包合物的结构表征
收稿日期: 2014-06-26
修回日期: 2015-01-08
网络出版日期: 2015-03-05
Structural Elucidation of D-Camphor and β-Cyclodextrin Inclusion Complex
Received date: 2014-06-26
Revised date: 2015-01-08
Online published: 2015-03-05
采用饱和水溶液搅拌法制备β-环糊精(β-CD)/D-樟脑包合物．1H NMR 确定了β-CD与D-樟脑形成包合物的化学计量比为1∶1．X-射线衍射图谱和红外光谱图证明D-樟脑和β-CD 分子间的相互作用．1H ROESY NMR 分析结果说明包合物的结构型式是D-樟脑的二环[2.2.1]-2-庚酮位于β-CD 空腔内，其三甲基部分位于β-CD 空腔外．通过量子化学计算得到形成β-CD/D-樟脑包合物最低结合能和结构优化状态，氢健的存在证实了上述分析结果的准确性．
关键词： 核磁共振(NMR); 包合物; β-环糊精(β-CD); D-樟脑
朱庆英* , 何佩芝 . D-樟脑与β-环糊精包合物的结构表征[J]. 波谱学杂志, 2015 , 32(1) : 87 -94 . DOI: 10.11938/cjmr20150110
Inclusion complex of β-cyclodextrin (β-CD) and D-camphor was prepared from saturated solution with stirring. The stoichiometric ratio of the inclusion complex was found to be 1∶1, as indicated by the 1H NMR results. XRD and FTIR spectroscopy was used to probe the intermolecular interactions between D-camphor and β-CD. 1H ROESY NMR results showed that the bicyclo[2.2.1]-2-heptanone of D-camphor was located in the cavity of β-CD, and its methyl group was partially outside. Quantum chemical calculation was used to obtain minimized binding energy and optimized structure, suggesting the
presence of hydrogen bonding.
Key words： NMR; inclusion complex; β-cyclodextrin; D-camphor
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