Department of Physics; Institute of Computational and Theoretical Studies
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.
Source Publication Title
Physical Chemistry Chemical Physics
Royal Society of Chemistry
The work described in this paper was supported by grants from the Research Grants Council of the Hong Kong SAR (Project No. CityU 11304415 and HKBU 12301814). We acknowledge the High Performance Cluster Computing Centre at the Hong Kong Baptist University, which receives funding from the Research Grants Council, the University Grants Committee of the HKSAR and HKBU, and the National Supercomputing Center in Shenzhen for providing the computational resources, and Jing Xia for her participation in the early period of this work. Klaus Hermann greatly acknowledges support by the ICTS at HKBU.
Link to Publisher's Edition
Zhang, Rui-Qin, Yan-Ling Zhao, Fei Qi, Klaus Hermann, and Michel A. Van Hove. "Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems." Physical Chemistry Chemical Physics 18.43 (2016): 29665-29672.