Understanding the dynamics behind photoisomerization of light‐driven molecular rotary motors

Abstract

AbstractThe design and synthesis of artificial molecular motors to power up the nanoscale mechanical devices is one of the urgent tasks for modern synthetic chemistry. Light‐driven molecular rotary motors are a key class of compounds that undergo unidirectional rotation about a double bond through a series of photochemical and thermal steps. To improve their functionality and to develop new design strategies, a deeper understanding of the dynamics behind light‐driven rotary motion is required. Such an understanding can be only gained from the accurate dynamics simulations of the nonadiabatic photo‐rearrangement processes occurring during the motor operation. The currently available methods of quantum chemistry combined with the nonadiabatic molecular dynamics techniques represent a powerful tool for the investigation of the dynamic aspects of the molecular motors functionality. The results obtained in theoretical simulations provide for an unprecedented understanding of the photoisomerization process and hold considerable implications in achieving improved design strategies for future generations of molecular motors. © 2012 John Wiley & Sons, Ltd.This article is categorized under: Structure and Mechanism > Molecular Structures