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Semiconductive coordination polymers with continuous π-π interactions and defined crystal structures.

Yong YanStefan HenflingNing-Ning ZhangHarald Krautscheid
Published in: Chemical communications (Cambridge, England) (2021)
Two semiconductive coordination polymers based on a chelating redox-active ligand were synthesized and structurally characterized. Strong and continuous intermolecular π-π interactions are likely the reason for moderate electrical conductivity of about 10-5 S m-1 in these materials. The results of DFT calculations indicate that the continuous π-π stacking structure contributes to the orbital overlap and thus improves charge transport performance.
Keyphrases
  • density functional theory
  • molecular dynamics
  • high intensity
  • molecular dynamics simulations
  • energy transfer