具有三蝶烯转子和降冰片烷基定子的分子正齿轮
Molecular Spur Gears with Triptycene Rotators and a Norbornane-Based Stator.
作者信息
Jiang Xing, Yang Song, Jellen Marcus J, Houk K N, Garcia-Garibay Miguel
机构信息
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, United States.
出版信息
Org Lett. 2020 Jun 5;22(11):4049-4052. doi: 10.1021/acs.orglett.0c01029. Epub 2020 Apr 1.
We report efforts to prepare a molecular spur gear utilizing a convenient synthesis of a norbornane stator that positions two interdigitated diyne-linked triptycenes in parallel alignment. While gearing was not observed by F NMR for a -CF-labeled analog at temperatures as low as 213 K, we used molecular dynamics simulation and 2D metadynamics calculations to understand the gearing/slippage energetic profile for various molecular spur gears to guide future designs of these systems.
我们报告了制备分子正齿轮的工作，该工作利用降冰片烷定子的简便合成方法，将两个相互交叉的二炔连接的三棱柱以平行排列方式定位。虽然在低至213 K的温度下，对于一个-CF标记的类似物，通过¹⁹F NMR未观察到齿轮传动，但我们使用分子动力学模拟和二维元动力学计算来了解各种分子正齿轮的齿轮传动/滑动能量分布，以指导这些系统未来的设计。
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