Nuclear Magnetic Resonance Chemical Shift as a Probe for Single-Molecule Charge Transport.


Qiao, X ORCID: 0000-0001-7801-4603, Sil, A ORCID: 0000-0002-1946-7642, Sangtarash, S, Smith, SM, Wu, C, Robertson, CM ORCID: 0000-0002-4789-7607, Nichols, RJ ORCID: 0000-0002-1446-8275, Higgins, SJ ORCID: 0000-0003-3518-9061, Sadeghi, H and Vezzoli, A ORCID: 0000-0002-8059-0113 (2024) Nuclear Magnetic Resonance Chemical Shift as a Probe for Single-Molecule Charge Transport. Angewandte Chemie (International ed. in English), 63 (19). e202402413-. ISSN 1433-7851, 1521-3773

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Abstract

Existing modelling tools, developed to aid the design of efficient molecular wires and to better understand their charge-transport behaviour and mechanism, have limitations in accuracy and computational cost. Further research is required to develop faster and more precise methods that can yield information on how charge transport properties are impacted by changes in the chemical structure of a molecular wire. In this study, we report a clear semilogarithmic correlation between charge transport efficiency and nuclear magnetic resonance chemical shifts in multiple series of molecular wires, also accounting for the presence of chemical substituents. The NMR data was used to inform a simple tight-binding model that accurately captures the experimental single-molecule conductance values, especially useful in this case as more sophisticated density functional theory calculations fail due to inherent limitations. Our study demonstrates the potential of NMR spectroscopy as a valuable tool for characterising, rationalising, and gaining additional insights on the charge transport properties of single-molecule junctions.

Item Type: Article
Uncontrolled Keywords: Molecular Devices, Molecular Electronics, NMR Spectroscopy, Quantum Chemistry
Depositing User: Symplectic Admin
Date Deposited: 24 Jul 2024 13:37
Last Modified: 09 Dec 2024 10:56
DOI: 10.1002/anie.202402413
Open Access URL: https://onlinelibrary.wiley.com/doi/full/10.1002/a...
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3183131
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