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Issue 43, 2016
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Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems

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Abstract

Rotation-inducing torque is ubiquitous in many molecular systems. We present a straightforward theoretical method based on forces acting on atoms and obtained from atomistic quantum mechanics calculations to quickly and qualitatively determine whether a molecule or sub-unit thereof has a tendency to rotate and, if so, around which axis and in which sense: clockwise or counterclockwise. The method also indicates which atoms, if any, are predominant in causing the rotation. Our computational approach can in general efficiently provide insights into the internal rotational degrees of freedom of all molecules and help to theoretically screen or modify them in advance of experiments or to efficiently guide a detailed analysis of their rotational behavior with more extensive computations. As an example, we demonstrate the effectiveness of the approach using a specific light-driven molecular rotary motor which was successfully synthesized and analyzed in prior experiments and simulations.

Graphical abstract: Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems

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Publication details

The article was received on 31 Aug 2016, accepted on 10 Oct 2016 and first published on 10 Oct 2016


Article type: Communication
DOI: 10.1039/C6CP05996A
Citation: Phys. Chem. Chem. Phys., 2016,18, 29665-29672
  • Open access: Creative Commons BY license
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    Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems

    R. Zhang, Y. Zhao, F. Qi, K. Hermann and M. A. Van Hove, Phys. Chem. Chem. Phys., 2016, 18, 29665
    DOI: 10.1039/C6CP05996A

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