Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies

J Phys Chem A. 2009 Jul 30;113(30):8626-34. doi: 10.1021/jp9005422.

Abstract

Two compounds, namely, [TTPH(2)](Cl)(2) x 4 H(2)O (1) and [TTPH(2)](Br)(2) x 4 H(2)O (2), (TTP = 4'-p-tolyl-2,2':6',2''-terpyridine) were synthesized from purely aqueous media and characterized by physical techniques. In the solid-state structures of these compounds, interesting supramolecular assemblies are observed. In 1, an unusual staircase-like architecture of the tape of edge-shared planar water hexamer is of importance, where the chloride ions are at the two edges of the tape. In 2, the polymeric nature of the water-bromide assembly is of interest, where discrete open-cube water octamers are doubly bridged by bromide ions. Semiempirical and DFT calculations confirm that the nature of the anion indeed affects the topology of the water-halide assemblies. We conclude that the protonated [TTPH(2)](2+) species can act as appropriate receptors for halide ions, which in turn act as a matrix for the formation of polymeric 1D water-halide assemblies.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bromides / chemistry*
  • Chlorides / chemistry*
  • Hydrogen Bonding
  • Ions / chemistry
  • Macromolecular Substances / chemical synthesis*
  • Macromolecular Substances / chemistry
  • Models, Molecular
  • Pyridines / chemical synthesis*
  • Pyridines / chemistry
  • Water / chemistry*

Substances

  • 4'-p-tolyl-2,2',6',2''-terpyridine
  • Bromides
  • Chlorides
  • Ions
  • Macromolecular Substances
  • Pyridines
  • Water