Intramolecular Torque Study of a Molecular Rotation Stimulated by Electron Injection and Extraction

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

5 Scopus Citations
View graph of relations


  • Lei Chen
  • Fei Qi
  • Yanling Zhao
  • Michel A. Van Hove


Original languageEnglish
Pages (from-to)7614-7619
Journal / PublicationJournal of Physical Chemistry A
Issue number38
Online published7 Sep 2018
Publication statusPublished - 27 Sep 2018


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-1-inden-1-ylidene)-9-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.

Citation Format(s)