Intramolecular Torque, an Indicator of the Internal Rotation Direction of Rotor Molecules and Similar Systems

Abstract: Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. 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 rotation 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 rotational ability of many molecules and help to theoretically screen or modify them in advance of experiments or before analyzing their rotational behavior in more detail with more extensive computations guided by the results from the torque approach. 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.