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Light-driven rotary molecular motors without point chirality: a minimal design
Jun Wang1, Baswanth Oruganti1, Bo Durbeej1
1Division of Theoretical Chemistry, IFM, Linköping University, SE-581 83 Linköping, Sweden. bodur@ifm.liu.se.
Physical Chemistry Chemical Physics : PCCP
|February 28, 2017
Summary
Chiral centers are not essential for molecular motors to achieve unidirectional rotation. Simulations show that the inherent asymmetry of a puckered cyclohexenylidene moiety can control photoinduced rotation direction in protonated Schiff-base frameworks.
Area of Science:
- Molecular Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Unidirectional rotary motion in molecular motors typically relies on asymmetry in the excited-state potential energy surface.
- This asymmetry is often achieved through the presence of a stereocenter in existing light-driven rotary molecular motors.
Purpose of the Study:
- To investigate if chirality is essential for inducing unidirectional rotary motion in molecular motors.
- To explore alternative mechanisms for controlling photoinduced rotation direction.
Main Methods:
- Non-adiabatic molecular dynamics simulations.
- Multiconfigurational quantum chemistry calculations.
Main Results:
- Demonstrated that chiral features are not essential for unidirectional rotary motion.
- Showcased the ability to induce unidirectional rotation in molecules with a cyclohexenylidene moiety within a protonated Schiff-base framework.
- Confirmed that the intrinsic asymmetry of the puckered cyclohexenylidene can direct photoinduced rotation.
Conclusions:
- Chirality is not a prerequisite for designing light-driven molecular motors with unidirectional rotation.
- The intrinsic asymmetry of molecular structures, like the puckered cyclohexenylidene, offers a viable strategy for controlling rotary motion.
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