Abstract
A series of four expanded pyridinium molecules were used to investigate the correlation between a single molecule conductance (electron transport) and redox (electron transfer) properties at the electrode|electrolyte interface. Quantum chemical calculations of the transmission functions using DFT and non-equilibrium Green's function approach confirmed LUMO‒mediated electron transport in the break junction experiment. Single molecule conductance data can be rationalized within the framework of the non‒resonant tunneling mechanism. More interestingly, a linear correlation was found between the conductance values and the apparent electron transfer rate constants for three molecules of this series.
Published Version
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