Intelligent Molecular Design of Spur-Type Molecular Gears with Triptycene Frameworks

我们设计了两个或更多的三齿三烯框架连接到一个蒽基分子齿轮。目的化合物通过1,8-二碘蒽和9-乙基三烯衍生物的交叉偶联反应合成。基于x射线分析和DFT计算的分子结构，我们评估了连杆长度、轴间距离和齿轮形状对齿轮平行性质的影响。通过变温核磁共振测量观察了这些化合物的动态行为，讨论了它们的旋转机理。

We designed molecular gears with two or more three-toothedtriptycene frameworks attaching to an anthracene base. The target compounds weresynthesized by cross coupling reactions of 1,8-diiodoanthracenes and 9-ethynyltriptycenederivatives. We evaluated the effects of linker lengths, distances between the axes, andgear shapes on the gear parallel nature based on molecular structures examined by X-rayanalysis and DFT calculations. The dynamic behavior of these compounds was observed byvariable temperature NMR measurements to discuss their rotation mechanism.