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Crown Ethers02:36

Crown Ethers

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Crown ethers are cyclic polyethers that contain multiple oxygen atoms, usually arranged in a regular pattern. The first crown ether was synthesized by Charles Pederson while working at DuPont in 1967. For this work, Pedersen was co-awarded the 1987 Nobel Prize in Chemistry. Crown ethers are named using the formula x-crown-y, where x is the total number of atoms in the ring and y is the number of ether oxygen atoms. The term 'crown' refers to the crown-like shape that these ether molecules...
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Discriminating single-molecule sensing by crown-ether-based molecular junctions.

Ali K Ismael1, Alaa Al-Jobory1, Iain Grace1

  • 1Department of Physics, Lancaster University, Lancaster, United Kingdom.

The Journal of Chemical Physics
|February 17, 2017
PubMed
Summary
This summary is machine-generated.

Crown-ether molecular wires offer selective alkali ion sensing. Binding of lithium, sodium, or potassium ions alters electrical conductance, enabling discrimination based on ion-specific charge transfer and resonance shifts.

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Area of Science:

  • Molecular electronics
  • Chemical sensing
  • Quantum transport

Background:

  • Crown-ether molecules are known for selective alkali metal ion binding.
  • Integrating crown ethers into molecular wires can enable sensing applications.
  • Changes in electrical conductance upon ion binding can be used for discrimination.

Purpose of the Study:

  • To investigate the sensing capabilities of single-molecule junctions incorporating crown ethers.
  • To determine the change in electrical conductance upon binding of lithium, sodium, and potassium ions.
  • To understand the charge transfer mechanisms responsible for sensing.

Main Methods:

  • Utilizing a density functional theory (DFT)-based approach.
  • Employing quantum transport calculations.
  • Simulating single-molecule junctions with crown ether-anthraquinone units attached to gold electrodes via alkyl chains.

Main Results:

  • The electrical conductance of the molecular wire changes upon binding of different alkali ions.
  • Lithium, sodium, and potassium ions induce distinct enhancements in conductance.
  • Observed conductance changes are attributed to charge transfer from the ion to the molecular wire.
  • This charge transfer shifts molecular resonances closer to the electrode Fermi energy.

Conclusions:

  • Single-molecule junctions with crown ethers show potential for selective alkali ion sensing.
  • The magnitude of conductance change is ion-dependent, allowing for discrimination.
  • The sensing mechanism involves ion-induced charge transfer and molecular orbital shifts.