Evidence map›Paper›PMID 38478719›Full record

ArticleAngewandte Chemie (International ed. in English)2024

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

X Qiao, A Sil, S Sangtarash, S M Smith, C Wu, C M Robertson, R J Nichols, S J Higgins, H Sadeghi, A Vezzoli

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Angewandte Chemie (International ed. in English), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
  2. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

10 authors.

X QiaoDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
A SilDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
S SangtarashDevice Modelling Group, School of Engineering, University of Warwick, Coventry, CV4 7AL, United Kingdom.
S M SmithDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
C WuDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
C M RobertsonDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
R J NicholsDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
S J HigginsDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.
H SadeghiDevice Modelling Group, School of Engineering, University of Warwick, Coventry, CV4 7AL, United Kingdom.
A VezzoliDepartment of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom.ORCID https://orcid.org/0000-0002-8059-0113

Funding

Engineering and Physical Sciences Research Council EP/V037765/1Leverhulme Trust ECF-2018-375Leverhulme Trust RPG-2019-308Royal Society RF\ERE\210102Royal Society RF\ERE\231101Royal Society RGS\R2\202119Royal Society URF\R1\191241UK Research and Innovation MR/S015329/2UK Research and Innovation MR/X015181/1
6 · The paper itself

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.

Indexed as

Molecular DevicesMolecular ElectronicsNMR SpectroscopyQuantum Chemistry

Identifiers

PMID38478719
PMCPMC11497234

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.