Artificial receptors for perrhenate and pertechnetate

阴离子受体的设计在分析和生化方面的应用已经成为超分子和分子识别化学中一个越来越受关注的领域。高透酸盐和高透酸盐是最难结合的阴离子，因为它们的尺寸相对较大，电荷密度较低。一方面，这些阴离子的合适受体可能允许有机化合物放射性标记的全新方法，而不需要传统的还原步骤，包括将Re（VII）和Tc（VII）转化为更容易操作的氧化态。另一方面，高选择性的寄主可能会解决高氯酸盐引起的修复问题。大多数已知的高氯酸盐和高氯酸盐受体都是通过试错法发现的。它们在溶液中结合这些阴离子时具有完全的选择性。我们的项目重点是设计一类新的高技术酸盐和高透酸盐选择性受体，并了解如何在亲水性阴离子（如磷酸盐、硫酸盐和氯化物）存在的情况下以高选择性结合阴离子。在与理论家的合作中，我们计划开发一种工具来预测基于给定构建块和连接体的最佳受体设计。我们将在量子化学计算的帮助下选择能够容纳高透酸阴离子的结构，这些结构在宿主和客体之间具有最佳的几何拟合，并探索两类受体，它们可以结合高透酸或高透酸阴离子的所有四个氧原子。受体将具有a)无环折叠体样结构和b)环状结构。

The design of anion receptors of analytical and biochemical utility has become an area of increased interest in supramolecular and molecular recognition chemistry. Perrhenate and pertechnetate are among the anions that are the most difficult to bind due to their relatively large size and low charge density. On the one hand, the appropriate receptors for these anions might permit completely new approaches for the radiolabeling of organic compounds without the need for the classic reduction steps involving conversion of Re(VII) and Tc(VII) to easier-to-manipulate oxidations states. On the other hand, highly selective hosts might solve remediation problems caused by pertechnetate. Most of the known receptors for pertechnetate and perrhenate were found just by trial and error approach. They possess pure selectivity in binding these anions in solution. Our project is focused on the design of a new class of selective receptors for pertechnetate and perrhenate and on understanding how to bind the anions with high selectivity in the presence of hydrophilic anions, such as phosphate, sulfate and chloride. In a collaboration with theoreticians, we plan to develop a tool to predict the best design of receptors based on given building blocks and linkers. We will select with the help of quantum chemical calculations the structures that accommodate the perrhenate anion with best geometrical fit between the host and the guest and explore two classes of receptors, which can bind all four oxygen atoms of the perrhenate or pertechnetate anions. The receptors will have a) an acyclic foldamer-like structure and b) a cyclic structure.