Skip to main content

Research Repository

Advanced Search

Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires

Milan, David C.; Al-Owaedi, Oday A.; Oerthel, Marie-Christine; Marqués-González, Santiago; Brooke, Richard J.; Bryce, Martin R.; Cea, Pilar; Ferrer, Jaime; Higgins, Simon J.; Lambert, Colin J.; Low, Paul J.; Zsolt Manrique, David; Martin, Santiago; Nichols, Richard J.; Schwarzacher, Walther; García-Suárez, Víctor M.

Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires Thumbnail


David C. Milan

Oday A. Al-Owaedi

Marie-Christine Oerthel

Santiago Marqués-González

Richard J. Brooke

Pilar Cea

Jaime Ferrer

Simon J. Higgins

Colin J. Lambert

Paul J. Low

David Zsolt Manrique

Santiago Martin

Richard J. Nichols

Walther Schwarzacher

Víctor M. García-Suárez


The conductance and the decay of conductance as a function of molecular length within a homologous series of oligoynes, Me3Si—(C≡C)n—SiMe3 (n = 2, 3, 4, or 5), is shown to depend strongly on the solvent medium. Single molecule junction conductance measurements have been made with the I(s) method for each member of the series Me3Si—(C≡C)n—SiMe3 (n = 2, 3, 4, and 5) in mesitylene (MES), 1,2,4-trichlorobenzene (TCB), and propylene carbonate (PC). In mesitylene, a lower conductance is obtained across the whole series with a higher length decay (β ≈ 1 nm–1). In contrast, measurements in 1,2,4-trichlorobenzene and propylene carbonate give higher conductance values with lower length decay (β ≈ 0.1 and 0.5 nm–1 respectively). This behavior is rationalized through theoretical and computational investigations, where β values are found to be higher when the contact Fermi energies are close to the middle of the HOMO–LUMO gap but decrease as the Fermi energies approach resonance with either the occupied or unoccupied frontier orbitals. The different conductance and β values between MES, PC, and TCB have been further explored using DFT-based models of the molecular junction, which include solvent molecules interacting with the oligoyne backbone. Good agreement between the experimental results and these “solvated” junction models is achieved, giving new insights into how solvent can influence charge transport in oligoyne-based single molecule junctions.


Milan, D. C., Al-Owaedi, O. A., Oerthel, M., Marqués-González, S., Brooke, R. J., Bryce, M. R., …García-Suárez, V. M. (2016). Solvent Dependence of the Single Molecule Conductance of Oligoyne-Based Molecular Wires. Journal of Physical Chemistry C, 120(29), 15666-15674.

Journal Article Type Article
Acceptance Date Nov 24, 2015
Online Publication Date Dec 11, 2015
Publication Date Jul 28, 2016
Deposit Date Feb 10, 2016
Publicly Available Date Dec 11, 2016
Journal Journal of Physical Chemistry C
Print ISSN 1932-7447
Electronic ISSN 1932-7455
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 120
Issue 29
Pages 15666-15674


Accepted Journal Article (1.5 Mb)

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see

You might also like

Downloadable Citations