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Keywords:

  • density functional calculations;
  • isomers;
  • magnetic properties;
  • phosphonates;
  • supramolecular chemistry

Abstract

The reaction of 1-phosphonomethyl-2-benzimidazolpyrrolidine (pmbpH2) and CuCl2 under slightly different conditions has generated three isomers: [Cu(pmbp)]⋅2.5 H2O (1), [Cu(pmbp)]⋅2 H2O (2), and [Cu(pmbp)(H2O)]⋅x H2O (3). All show 1D chain structures in which the adjacent CuII ions are connected purely by the O[BOND]P[BOND]O bridges, but the chains are packed in different manners. Dominant antiferromagnetic interactions are observed in these compounds. However, the coupling constant between the metal centers varies significantly for the isomers, which is attributed mainly to the intrachain structural parameters, such as the intrachain Cu⋅⋅⋅Cu distance and the torsion angles over the phosphonate bridge. DFT calculations have been conducted to understand the magnetostructural relationship.