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Covalently Linked Porphyrins as One-Dimensional Conductors.

Samuel M VasconcelosNatália P NemeMário S C Mazzoni
Published in: The journal of physical chemistry letters (2021)
We apply first-principles calculations to address the problem of the formation and characterization of covalently linked porphyrin-like structures. We show that upon pressure a rehybridization process takes place which leads to one-dimensional compounds resembling nanothreads, in which carbon atoms are all 4-fold coordinated. We also show that the resulting nanostructures have metallic character and possess remarkable mechanical properties. Moreover, in the case of porphyrin-metal complexes, we find that the covalently linked structures may be a platform for the stabilization of straight metallic wires.
Keyphrases
  • photodynamic therapy
  • high resolution
  • metal organic framework
  • molecular dynamics
  • molecular dynamics simulations
  • mass spectrometry