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.Comment: 11 pages, 4 figures, 1 SI fil
