Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

04 May 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Oriented External Electric Fields (OEEFs) can catalyze chemical reactions by selectively weakening bonds. This makes them a topic of interest in mechanochemistry, where mechanical force is used to rupture specific bonds in molecules. Using electronic structure calculations based on density functional theory (DFT), we investigate the effect of OEEFs on the mechanical force required to activate mechanophores. We demonstrate that OEEFs can greatly lower the rupture force of mechanophores, and that the degree of this effect highly depends on the angle relative to the mechanical force at which the field is being applied. The greatest lowering of the rupture force does not always occur at the point of perfect alignment between OEEF and the vector of mechanical force. By combining methods to simulate molecules in OEEFs with methods applying mechanical force, we present an effective tool for analyzing mechanophores in OEEFs and show that computationally determining optimal OEEFs for mechanophore activation can assist in the development of future experimental studies.


Density Functional Theory
Oriented External Electric Fields


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.