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Pseudo-Jahn-Teller Distortion in a One-Dimensional π-Conjugated Polymer.

Ziyi Wang1,2,3, Boyu Qie3,4,5, Weichen Tang1,2

  • 1Department of Physics, University of California, Berkeley, California 94720, United States.

Journal of the American Chemical Society
|February 14, 2026
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Summary
This summary is machine-generated.

One-dimensional conjugated polymers exhibit spontaneous symmetry breaking due to out-of-plane distortions. This structural change, driven by electron-lattice coupling, influences electronic properties by increasing the band gap.

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Area of Science:

  • Materials Science
  • Organic Electronics
  • Solid-State Physics

Background:

  • Structural distortions in low-dimensional π-conjugated systems significantly impact electronic properties.
  • Controlling these distortions in extended systems is a persistent challenge.

Purpose of the Study:

  • To investigate spontaneous symmetry breaking (SSB) in a one-dimensional conjugated polymer, poly(difluorenoheptalene-ethynylene) (PDFHE).
  • To understand the structural and electronic consequences of this distortion.

Main Methods:

  • Synthesis of PDFHE on noble metal surfaces.
  • Characterization using low-temperature scanning tunneling microscopy (STM).
  • Density functional theory (DFT) calculations.

Main Results:

  • PDFHE adopts nonplanar isomers instead of a planar conformation.
  • A pseudo-Jahn-Teller (PJT) distortion with mirror-odd out-of-plane character stabilizes these isomers.
  • The distortion lowers energy and increases the band gap, confirming SSB.

Conclusions:

  • Subtle electron-lattice coupling can induce significant structural rearrangements in extended π-systems.
  • SSB driven by PJT distortion provides a mechanism for tuning electronic properties in conjugated polymers.