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

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.