Anomalous dielectric behavior and thermal motion of water molecules confined in channels of porous coordination polymer crystals

J Am Chem Soc. 2011 Apr 20;133(15):5736-9. doi: 10.1021/ja200978u. Epub 2011 Mar 28.

Abstract

Guest water molecules confined in channels of porous coordination polymer crystals [Ln(2)Cu(3)(IDA)(6)]·nH(2)O (Ln = La, Nd, Sm, Gd, Ho, Er; IDA = [NH(CH(2)COO)(2)](2-); n ≈ 9) exhibited large dielectric constants (ε) and antiferroelectric behaviors at high temperatures (e.g., ε(Sm) ≈ 1300 at 400 K). In addition, plots of the temperature dependence of ε showed broad peaks at ∼170 K, below which ε became very small. These puzzling temperature dependences of ε are consistent with the results of molecular dynamics simulations, suggesting the "freezing of thermal motion" of water molecules at ∼170 K.

MeSH terms

  • Crystallization
  • Crystallography, X-Ray
  • Models, Molecular
  • Motion
  • Polymers / chemistry*
  • Porosity
  • Temperature
  • Water / chemistry*

Substances

  • Polymers
  • Water