3 years ago

Quantum chemical design of rotary molecular motors

Quantum chemical design of rotary molecular motors
Bo Durbeej, Jun Wang, Baswanth Oruganti
This tutorial review describes how recent quantum chemical calculations and non-adiabatic molecular dynamics simulations have provided valuable guidelines and insights for the design of more powerful synthetic rotary molecular motors. Following a brief overview of the various types of rotary motors synthesized to date, we present computationally identified steric and electronic approaches to significantly reduce the free-energy barriers of the critical thermal isomerization steps of chiral overcrowded alkenes, a main class of motors whose potential for many different kinds of applications is well documented. Furthermore, we describe how computational research in this field has provided new motor designs that differ from overcrowded alkenes by either (1) completing a full 360° rotation through fewer steps, (2) exhibiting more efficient photochemical steps, or (3) requiring fewer chiral features for their function, including a design that even in the absence of a stereocenter achieves unidirectional rotary motion from two Z/E photoisomerizations alone. The Nobel Prize in Chemistry 2016 was awarded to Jean-Pierre Sauvage, Sir J. Fraser Stoddart and Bernard L. Feringa “for the design and synthesis of molecular machines.” In this tutorial review, we describe how quantum chemical research over the last few years has provided guidelines and insights for improving the performance of synthetic rotary molecular motors, a type of molecular machines with the ability to convert energy into directed rotary motion.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25405

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