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

Lei Chen, Fei Qi, Kulpavee Jitapunkul, Yanling Zhao, Ruiqin Zhang*, M. A. VAN HOVE

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)7614-7619
Number of pages6
JournalJournal of Physical Chemistry A
Issue number38
Publication statusPublished - 27 Sep 2018

Scopus Subject Areas

  • Physical and Theoretical Chemistry


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