ol0c01029_si_001.pdf (2.64 MB)
Molecular Spur Gears with Triptycene Rotators and a Norbornane-Based Stator
journal contribution
posted on 2020-04-01, 19:13 authored by Xing Jiang, Song Yang, Marcus J. Jellen, K. N. Houk, Miguel Garcia-GaribayWe
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.