Issue 25, 2023

Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits

Abstract

The quantum circuit rule (QCR) allows estimation of the conductance of molecular junctions, electrode|X-bridge-Y|electrode, by considering the molecule as a series of independent scattering regions associated with the anchor groups (X, Y) and bridge, provided the numerical parameters that characterise the anchor groups (aX, aY) and molecular backbones (bB) are known. Single-molecule conductance measurements made with a series of α,ω-substituted oligoynes (X-{(C[triple bond, length as m-dash]C)N}-X, N = 1, 2, 3, 4), functionalised by terminal groups, X (4-thioanisole (C6H4SMe), 5-(3,3-dimethyl-2,3-dihydrobenzo[b]thiophene) (DMBT), 4-aniline (C6H4NH2), 4-pyridine (Py), capable of serving as ‘anchor groups’ to contact the oligoyne fragment within a molecular junction, have shown the expected exponential dependence of molecular conductance, G, with the number of alkyne repeating units. In turn, this allows estimation of the anchor (ai) and backbone (bi) parameters. Using these values, together with previously determined parameters for other molecular fragments, the QCR is found to accurately estimate the junction conductance of more complex molecular circuits formed from smaller components assembled in series.

Graphical abstract: Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits

Supplementary files

Article information

Article type
Paper
Submitted
06 Marts 2023
Accepted
06 Apr. 2023
First published
06 Apr. 2023

Nanoscale, 2023,15, 10573-10583

Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits

E. Gorenskaia, J. Potter, M. Korb, C. Lambert and P. J. Low, Nanoscale, 2023, 15, 10573 DOI: 10.1039/D3NR01034A

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