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

我们设计了具有两个或多个连接到蒽基的三齿三蝶烯框架的分子齿轮。通过1,8-二碘蒽与9-乙炔基三蝶烯衍生物的交叉偶联反应合成了目标化合物。我们根据 X 射线分析和 DFT 计算检查的分子结构，评估了连接体长度、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这些化合物的动态行为，以讨论它们的旋转机制。

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.