Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
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Pages (from-to) | 29665-29672 |
Journal / Publication | Physical Chemistry Chemical Physics |
Volume | 18 |
Issue number | 43 |
Online published | 10 Oct 2016 |
Publication status | Published - 21 Nov 2016 |
Link(s)
DOI | DOI |
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Attachment(s) | Documents
Publisher's Copyright Statement
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Link to Scopus | https://www.scopus.com/record/display.uri?eid=2-s2.0-85044509392&origin=recordpage |
Permanent Link | https://scholars.cityu.edu.hk/en/publications/publication(497ece0a-067d-41c0-8c40-9a6bb94f5b43).html |
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.
Research Area(s)
- ROTARY MOTORS, RETINAL CHROMOPHORE, MOTION, MACHINES, PHOTOISOMERIZATION, ISOMERIZATION, F-1-ATPASE, EFFICIENCY, CAM-B3LYP, DYNAMICS
Citation Format(s)
Intramolecular torque, an indicator of the internal rotation direction of rotor molecules and similar systems. / Zhang, Rui-Qin; Zhao, Yan-Ling; Qi, Fei et al.
In: Physical Chemistry Chemical Physics, Vol. 18, No. 43, 21.11.2016, p. 29665-29672.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review