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WIREs Comput Mol Sci
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Understanding the dynamics behind photoisomerization of light‐driven molecular rotary motors

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Abstract The 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

Operation cycle of molecular motor 1.

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Geometries of the most important structures involved in the rotation cycle of molecular motor 1 as obtained from the SA‐REBH&HLYP/6‐31G* calculations. Hydrogen atoms were removed for clarity. The relative energies for the ground‐state structures (blue) and for the excited‐state structures (red) obtained with the SA‐REBH&HLYP/6‐31G* method are given. (Adapted with permission from Ref 23. Copyright 2012, American Chemical Society.)

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Profiles of the S0 (blue) and S1 (red) potential energy surfaces of the molecular motor 1 obtained in the SA‐REBH&HLYP/6‐31G* calculations. Positions of the Franck–Condon points and conical intersections are shown with arrows. The inset shows definitions of the twist angle θ and pyramidalization angle α. (Adapted with permission from Ref 23. Copyright 2012, American Chemical Society.)

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