烷基链衍生物在瓜环基疏水空腔中的构象与应用

It is now clear that the behavior of alkanes in hydrophobic cavitands is really quite different from their behavior in solution. As one of the most important macrocyclic compounds in the field of supramolecular chemistry, cucurbit[n]uril received much attention mainly because of its hydrophobic cavity. The main focus of the proposed research is to fully understand the conformations and applications of the alkyl chains when they encapsulated in the cavities based on cucurbit[n]urils (including the internal cavities of the cucurbit[n]urils and the intermolecular cavities constructed by cucurbit[n]urils). In the proposed research, we are planning to address four specific themes. Firstly, we will design and synthesis the homologues and derivatives series of the cucurbit[n]uril, as well as all kinds of alkyl derivatives. Secondly, molecular conformations of the alkanes residing in the internal cavity of the cucurbit[n]urils should be investigated. Thirdly, how to design and construct novel molecular devices (such as poly(pseudo)rotaxanes, molecular necklaces, molecular switches and catenanes) based on cucurbit[n]urils and alkyl chain derivatives through weak noncovalent interactions (including hydrogen bonding, charge-dipole and hydrophobic interactions) should be taken into consideration. Finally, we want to ascertain what is the effective method that introduces the alkyl chain derivatives into the hydrophobic cavities constructed by cucurbit[n]urils, and what are their conformations and applications. The topics addressed herein are all desiderata which deserve more detailed in future studies. Obviously, this project will not only contributes to promoting the studies and applications of cucurbit[n]uril chemistry but also helps to a deeper understanding of supramolecular chemistry.

烷烃在疏水微环境和本体溶液中具有不同的分子行为。作为拥有疏水空腔的重要大环主体化合物，瓜环备受关注。本课题旨在研究烷基链在瓜环基疏水空腔（包括瓜环本身空腔以及瓜环通过配位堆积等方式形成的分子内和分子间空腔）中的空间构象和潜在应用。本课题拟在设计合成系列瓜环同系物、衍生物以及烷基链衍生物的基础上，通过考察烷基链在瓜环疏水空腔中的空间构象，达到利用烷基链和瓜环之间的非共价键弱相互作用(包括氢键，离子-偶极作用和疏水效应等)自组装形成新型的聚(类)轮烷、分子项链、分子开关和索烃等分子器件之目的。进一步探索把烷基链衍生物引入到由瓜环构筑的体积更大的分子内和分子间疏水空腔中去的有效方法，构筑基于烷基链衍生物和瓜环的超分子组装体，为实现瓜环在异相催化、分子探针、手性拆分等领域的功能应用奠定基础。该项目的实施不仅能促进瓜环化学的研究和应用，还有助于丰富超分子化学的研究内涵。

烷烃链在疏水微环境和本体溶液中具有不同的分子行为。本项目在设计合成系列瓜环同系物、衍生物以及烷基链衍生物的基础上，研究了烷基链在瓜环基疏水空腔中的空间构象， 并利用烷基链和瓜环之间的非共价键弱相互作用(包括氢键，离子-偶极作用和疏水效应等)自组装形成了新型的聚(类)轮烷、分子项链、和分子开关等分子器件。该项目的实施促进了瓜环化学的研究和应用，丰富了超分子化学的研究内涵。