Correlation of electrochemical properties of expanded pyridinium compounds with their single molecule conductance. (20th February 2018)

• Record Type: Journal Article
• Authors: Lachmanová, Štěpánka Nováková; Šebera, Jakub; Kolivoška, Viliam; Gasior, Jindřich; Mészáros, Gábor; Dupeyre, Grégory; Lainé, Philippe P.; Hromadová, Magdaléna
• Is Part Of: Electrochimica acta. Volume 264(2018)
• Page Start: 301
• Page End: 311
• Publication Date: 2018-02-20
• Subjects: Expanded pyridinium -- Electron transfer and electron transport -- Single molecule conductance -- Scanning tunneling microscopy break junction -- Density functional theory; Electrochemistry -- Periodicals; Electrochemistry, Industrial -- Periodicals; 541.37
• DOI: 10.1016/j.electacta.2018.01.094
• Languages: English
• ISSNs: 0013-4686

Abstract

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. Graphical abstract: