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，管和球的新有机簇。我们所针对的管状和球形簇通过弱相互作用（氢键和货车德瓦尔斯接触）结合在一起。导致管的大多数亚基具有C3、C1和S2对称性，并且是由不寻常的氨基酸制成的环肽或顺式几何构型的聚酰胺。环肽亚单元可以彼此堆叠以产生具有非常强的偶极如α螺旋或根本没有偶极的线或管。 另一种具有圆盘形状的子单元可以形成像石墨一样的薄片，也可以形成T，O或I对称的球，如巴克敏斯特富勒烯，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，导电性，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，涉及所有以下步骤，最终得到一个完整的结构性质关系图：步骤1）子单元将被精心设计，并通过分子建模研究它们的自组装。步骤2）亚基的合成将在实验室中进行。步骤3）它们的自组装和超分子结构的性质将用几种现代技术研究，如NMR，MS，SEM，TEM，晶体学等。步骤4）分析结果将导致有用的超分子（其可以被发布和/或找到应用）或需要微调，在这种情况下，将利用积累的知识重新开始该过程（步骤1）。

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.