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 journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)29665-29672
Journal / PublicationPhysical Chemistry Chemical Physics
Volume18
Issue number43
Online published10 Oct 2016
Publication statusPublished - 21 Nov 2016

Link(s)

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; Hermann, Klaus; Van Hove, Michel A.

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 journalpeer-review

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