posted on 2020-04-01, 19:13authored byXing Jiang, Song Yang, Marcus J. Jellen, K. N. Houk, Miguel Garcia-Garibay
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 19F NMR for a −CF3-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.