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Breaking Interference-Driven Reversal Currents to Boost Single-Molecule Conductance.

Shun-Da Wu1, Shu-Tong Liu1, Zi-Ming Cai1

  • 1State Key Laboratory of Natural Product Chemistry (SKLNPC), Key Laboratory of Special Function Materials and Structure Design (MOE), College of Chemistry and Chemical Engineering, Lanzhou University, 222 Tianshui South Road, Lanzhou, China.

Angewandte Chemie (International Ed. in English)
|October 14, 2025
PubMed
Summary
This summary is machine-generated.

Researchers enhanced molecular electronics by controlling charge transport in single-molecule junctions. They suppressed destructive quantum interference (DQI) reversal currents, significantly boosting molecular conductance.

Keywords:
Molecular electronicQuantum interferenceSingle‐molecule junctionsTransmission pathways

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Area of Science:

  • Molecular electronics
  • Quantum chemistry
  • Materials science

Background:

  • Controlling charge transport in single-molecule junctions is crucial for molecular electronics.
  • Destructive quantum interference (DQI) can limit conductance in molecular systems.

Purpose of the Study:

  • To develop a strategy for enhancing conductance in cross-conjugated systems.
  • To prevent reversal current formation in DQI regimes.
  • To rationally design molecular devices with improved conductance.

Main Methods:

  • Designed four molecules with hexagonal cross-conjugated topology, replacing meta-phenyl rings with hydrogen-bonded diketone (OHO) or boron-coordinated rings (NBN, NBO, OBO).
  • Conducted experimental and theoretical analyses to evaluate molecular conductance.
  • Investigated the impact of structural modifications on quantum interference and energy levels.

Main Results:

  • A novel strategy successfully enhanced conductance by suppressing reversal currents in DQI regimes.
  • Replacing meta-phenyl with diketone (OHO) increased conductance by one order of magnitude.
  • Boron coordination in OBO molecules synergistically modulated quantum interference and energy levels, leading to a two-order magnitude conductance increase (10-5.39 G0 to 10-3.41 G0).

Conclusions:

  • Targeted suppression of reversal currents is an effective paradigm for modulating molecular conductance.
  • The developed strategy enables the rational design of efficient quantum-interference molecular devices.
  • This research opens new avenues for advancing molecular electronics through precise control of charge transport.