Design, Synthesis and Characterization of Self-Assembling Nanotubes and Nanospheres

该计划的目标是通过预测的自组装，获得几种具有可控形状、管状和球形的新有机团簇。我们瞄准的管状和球形团簇是通过弱相互作用（氢键和范德沃尔斯接触）结合在一起的。******大多数通向管的亚基具有C3， Ci和S2对称，并且是由不寻常的氨基酸或顺式几何聚酰胺制成的环状肽。环状肽亚基可以堆叠在一起，形成像螺旋一样具有很强偶极子的线或管，或者根本没有偶极子。另一种具有圆盘形状的亚基可以像石墨一样形成薄片，也可以像巴克敏斯特富勒烯一样形成T、O或I对称的球，可以封装金属和其他分子物体。这些类型的超分子可以直接应用于许多研究和技术领域，如生物运输、药物输送、传感、非线性光学、电导率、光子学、凝胶和其他新材料。催化…******该计划是基于一个迭代过程，包括所有以下步骤，最终得到一个完整的结构-性质关系图：***步骤1)将仔细设计亚基，并通过分子模型研究它们的自组装。***步骤2)亚基的合成将在实验室进行。***步骤3)它们的自组装和超分子结构的性质将使用几种现代技术进行研究，如NMR， MS， SEM， TEM，晶体学等。***步骤4)结果的分析将导致有用的超分子（可以发表和/或找到应用）或需要微调，在这种情况下，该过程将重新启动（步骤1）积累的知识。

The goal of the program is to obtain several new organic clusters having controlled shapes, tubes and spheres, through predicted self-assembly. The tubular and spherical clusters that we are targeting are held together by means of weak interactions: H-bonds and van der Walls contacts.****** Most sub-units leading to tubes have C3, Ci and S2 symmetry and are either cyclic peptides made from unusual amino-acids or polyamides of cis geometry. The cyclic peptides sub-units can stack on top of each other to generate wires or tubes having either very strong dipoles like alpha helices or no dipole at all. *** The other type of sub-units having disk shapes can either form sheets like graphite or balls of T, O or I symmetry, like buckminsterfullerene, that could encapsulate metals and other molecular objects. ***Supermolecules of these types could have direct applications in many areas of research and technology such as biological transport, drug delivery, sensing, non-linear optics, conductivity, photonics, gels and other new materials, catalysis…****** The program is based on an iterative process involving all the following steps to finally get a complete structure – properties relationship chart:***Step 1) The sub-units will be carefully designed and their self-assembly will be studied by molecular modelling. ***Step 2) The synthesis of the sub-units will be carried out in the laboratory.***Step 3) Their self-assembly and the properties of the supramolecular architectures will be studied with several modern techniques, like NMR, MS, SEM, TEM, crystallography, etc.***Step 4) Analysis of the results will either lead to useful supramolecules (that can be published and/or find applications) or necessitate a fine tuning, in which case the process will be restarted (step 1) with accumulated knowledge.