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个新的具有可控形状、管状和球状的有机簇。我们所针对的管状和球形团簇是通过弱相互作用：H键和van der wall接触而结合在一起的。*大多数导致管状的亚基具有C3、Ci和S2对称性，并且要么是由不寻常的氨基酸组成的环肽，要么是顺式构型的聚酰胺。环肽亚基可以堆叠在一起，产生具有非常强的偶极(如α螺旋)或根本没有偶极的导线或管。*另一种具有圆盘形状的亚单位可以形成像石墨一样的薄片，或者像巴克明斯特富勒烯这样具有T、O或I对称性的球，可以包裹金属和其他分子对象。*这些类型的超分子可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…*该程序基于迭代过程，包括以下所有步骤，最终得到完整的结构-性质关系图：*步骤1)将仔细设计亚基，并通过分子模拟研究其自组装。*步骤2)亚单位的合成将在实验室进行。*步骤3)将用几种现代技术，如核磁共振、质谱学、扫描电子显微镜、透射电子显微镜、结晶学等研究它们的自组装和超分子结构的性质。*步骤4)对结果的分析将导致有用的超分子(可以发表和/或找到应用)，或者需要进行微调，在这种情况下，将利用积累的知识重新启动过程(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.