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

Rui Qin Zhang*, Yan Ling Zhao, Fei Qi, Klaus Hermann, M. A. VAN HOVE

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)29665-29672
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number43
DOIs
Publication statusPublished - 2016

Scopus Subject Areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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