Document Type

Journal Article

Department/Unit

Department of Physics; Institute for Computational Mathematics

Language

English

Abstract

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.

Publication Date

9-2018

Volume

122

Issue

38

Start Page

7614

End Page

7619

Publisher

American Chemical Society

DOI

10.1021/acs.jpca.8b04368

Link to Publisher's Edition

https://doi.org/10.1021/acs.jpca.8b04368

ISSN (print)

10895639

ISSN (electronic)

15205215

Included in

Physics Commons

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