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Entropically driven melting of Cu-based 1D coordination polymers.

Yuki OharaTaichi NishiguchiXin ZhengShin-Ichiro NoroDaniel M PackwoodSatoshi Horike
Published in: Chemical communications (Cambridge, England) (2024)
We investigated the melting behavior of four CPs with one-dimensional structures from a thermodynamic point-of-view. The difference in melting points depending on the crystal structures is observed. The interactions within the crystals were analyzed using DFT calculations. These analyses suggest that entropic terms dominate the melting points.
Keyphrases
  • high resolution
  • density functional theory
  • mass spectrometry
  • molecular dynamics
  • molecular dynamics simulations
  • high speed
  • aqueous solution
  • room temperature
  • metal organic framework
  • monte carlo