Document Type

Journal Article

Department/Unit

Department of Physics; Institute of Computational and Theoretical Studies

How Does the Flexibility of Molecules Affect the Performance of Molecular Rotors?

Abstract

In research on molecular machines, the flexibility of the molecules has been shown to significantly affect the performance of such “soft” machines and thus lead to unexpected phenomena that differ from rigid machines in the macroscopic world. Taking several typical rotational molecules as examples, we examine how the deformation of the molecule (commonly caused by curving parts of a molecule due to its interaction with other molecules) affects the effectiveness of a molecular machine system, such as a chain of molecular gears. From the viewpoint of quantum chemistry and classical mechanics, we introduce a torque analysis strategy to quantitatively analyze the strength of the repulsion/attraction force induced by the deformation of such molecules. By comparing different types of chemical bonds, we show that a bond connecting to an aromatic ring exhibits a larger stiffness than bonds that do not directly connect to an aromatic ring. We thereby highlight that the inclusion of aromatic rings in a molecular machine can considerably increase the stiffness of the machine, which is an important factor in designing effective molecular machines.

Publication Date

11-2018

Source Publication Title

Physical Interpretations of Electrochemical Impedance Spectroscopy of Redox Active Electrodes for Electrical Energy Storage

Volume

122

Issue

43

Start Page

25067

End Page

25074

Publisher

ACS Publications

DOI

10.1021/acs.jpcc.8b08158

Link to Publisher's Edition

https://doi.org/10.1021/acs.jpcc.8b08158

ISSN (print)

19327447

ISSN (electronic)

19327455

Available for download on Sunday, December 01, 2019

Included in

Physics Commons

Share

COinS