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Enhanced Conductivity In Multi-Copper-Mediated Thieno-Expanded and Sulfur-Substituted Purine Base Pairs.

Jing Zhao1, Ruofei Hu2, Yuxiang Bu3

  • 1College of Life Science, Dezhou University, Dezhou 253023, People's Republic of China.

The Journal of Physical Chemistry. B
|May 2, 2026
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Summary
This summary is machine-generated.

This study introduces modified DNA bases with expanded backbones and copper coordination, enhancing stability and conductivity for DNA nanoelectronics. These functionalized bases show promise for developing novel molecular wires.

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Area of Science:

  • Nanomaterials Science
  • Molecular Biology
  • Computational Chemistry

Background:

  • Functional DNA modifications are crucial for nanoelectronics but face challenges in stability and conductivity.
  • Existing methods struggle to create robust and efficient DNA-based conductive systems.

Purpose of the Study:

  • To develop novel thieno-expanded, sulfur-substituted purine bases (tth-/ttz-G/A) modified with copper(I) for enhanced DNA nanoelectronic properties.
  • To investigate the synergistic effects of scaffold expansion and multicopper(I) coordination on DNA base pair stability, conductivity, and charge transport.

Main Methods:

  • Utilized density functional theory (DFT) calculations to model and analyze the electronic and structural properties of copper-modified DNA base pairs.
  • Investigated thieno-expanded purine bases (tth-/ttz-G/A) and their Watson-Crick base pairs with copper(I) substitution (e.g., tthG3CuC, tthA2CuT).
  • Analyzed frontier orbital modulation, binding energies, ionization potential, electron affinity, and charge-transfer transitions.

Main Results:

  • Thieno-expanded framework provides a stable π-conjugated platform, narrowing the intrinsic HOMO-LUMO gap.
  • Multicopper substitution significantly enhances binding energies and modulates frontier orbitals, notably raising HOMO and LUMO levels.
  • Copper coordination lowers ionization potential, narrows the energy gap, enhances hole transport, and facilitates charge migration, as evidenced by red-shifted spectra.

Conclusions:

  • Multicopper-modified, thieno-expanded purine base pairs are promising theoretical candidates for DNA-based molecular wires.
  • The orthogonal combination of scaffold expansion and metal coordination offers a rational design strategy for functional nucleic acid nanomaterials.
  • This approach provides design principles for advancing DNA nanoelectronics and molecular wire development.