Document Type

Journal Article

Department/Unit

Department of Physics; Institute of Computational and Theoretical Studies

Language

English

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.

Publication Date

10-2016

Source Publication Title

Physical Chemistry Chemical Physics

Volume

18

Issue

43

Start Page

29665

End Page

29672

Publisher

Royal Society of Chemistry

Peer Reviewed

1

Funder

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.

DOI

10.1039/c6cp05996a

Link to Publisher's Edition

http://dx.doi.org/10.1039/c6cp05996a

ISSN (print)

14639076

ISSN (electronic)

14639084

Available for download on Saturday, November 11, 2017

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