Correlation of electrochemical properties of expanded pyridinium compounds with their single molecule conductance

0482685 - ÚFCH JH 2019 RIV GB eng J - Journal Article
Nováková Lachmanová, Štěpánka - Šebera, Jakub - Kolivoška, Viliam - Gasior, Jindřich - Mészáros, G. - Dupeyre, G. - Lainé, P. P. - Hromadová, Magdaléna
Correlation of electrochemical properties of expanded pyridinium compounds with their single molecule conductance.
Electrochimica acta. Roč. 301, FEB 2018 (2018), s. 301-311. ISSN 0013-4686. E-ISSN 1873-3859
R&D Projects: GA ČR(CZ) GA18-04682S; GA ČR GJ16-07460Y; GA MŠMT(CZ) 7AMB15FR027
Grant - others:AV ČR(CZ) MTA-16-02
Program: Bilaterální spolupráce
Institutional support: RVO:61388955
Keywords : Expanded pyridinium * Electron transfer and electron transport * Single molecule conductance
OECD category: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Impact factor: 5.383, year: 2018

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.
Permanent Link: http://hdl.handle.net/11104/0278097