Department of Physics; Institute for Computational Mathematics
Rotation-inducing torque based on interatomic forces is a true indicator of internal molecular rotations. We use the induced intramolecular torque to study the underlying rotational mechanism stimulated by an electron injection or extraction for the rotor molecule 9-(2,4,7-trimethyl-2,3-dihydro-1H-inden-1-ylidene)-9H-fluorene, which consists of a “rotator” fragment and a “stator” fragment. The results show that the charged molecule in a quartet spin state can rotate internally, while that in the doublet state cannot. The torque on the rotator in the quartet state always maintains unidirectional rotation. In addition, the attachment/extraction of an electron leads to the reduction of the rotational energy barrier by about 18 kcal/mol, facilitating a more favorable molecular rotation than in the neutral singlet state. Our finding provides a molecular-level understanding of various transformation pathways for experimental designs and further demonstrates the effectiveness of the torque approach.
American Chemical Society
Link to Publisher's Edition
Lei, C., Qi, F., Jitapunkul, K., Zhao, Y., Zhang, R., & Van Hove, M. (2018). Intramolecular Torque Study of a Molecular Rotation Stimulated by Electron Injection and Extraction. https://doi.org/10.1021/acs.jpca.8b04368