Nuclear Magnetic Resonance Chemical Shift as Probe for Single-Molecule Charge Transport

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


Existing predictive models for molecular electronics, designed to aid the design of efficient molecular wires and to better understand their charge-transport behaviour and mechanism, have limitations in either accuracy or computational cost that impede their widespread use. Further research is required to develop faster and precise methods for quantitatively predicting the charge-transport efficiency of molecular wires. In this study, a clear semilogarithmic correlation between charge transport efficiency and chemical shift of diagnostic protons, as determined by NMR spectroscopy, is demonstrated in multiple series of molecular wires, also accounting for the presence of chemical substituents. The NMR data was used (i) to inform an analytical model that accurately captures the experimental single-molecule conductance values and (ii) to make experimentally validated predictions on charge-transport efficiency. Our study demonstrates the potential of NMR spectroscopy as a valuable tool for characterizing and predicting the electronic transport properties of single-molecule junctions.


molecular electronics
molecular junctions
nuclear magnetic resonance

Supplementary materials

Supporting information for "Nuclear Magnetic Resonance Chemical Shift as Probe for Single-Molecule Charge Transport"
Synthetic procedures for the compounds used in this study, additional single-molecule conductance data, further characterisation of the compounds and additional theoretical data.


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.