Correlation of electrochemical properties of expanded pyridinium compounds with their single molecule conductance
Result description
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.
Keywords
Expanded pyridiniumElectron transfer and electron transportSingle molecule conductance
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Correlation of electrochemical properties of expanded pyridinium compounds with their single molecule conductance
Original language description
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.
Czech name
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Czech description
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Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10405 - Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Electrochimica acta
ISSN
0013-4686
e-ISSN
—
Volume of the periodical
301
Issue of the periodical within the volume
FEB 2018
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
301-311
UT code for WoS article
000424644800034
EID of the result in the Scopus database
2-s2.0-85041422230
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Year of implementation
2018