(Thio)ureido anion receptors based on a 1,3-alternate oxacalix[2]arene[2]pyrimidine scaffold

J Org Chem. 2012 Mar 16;77(6):2791-7. doi: 10.1021/jo300004p. Epub 2012 Mar 8.

Abstract

In pursuit of highly preorganized macrocyclic host molecules for the complexation of anions, a series of oxacalix[2]arene[2]pyrimidine-based bis(thio)ureido receptors were synthesized and fully characterized. The pincer-like 1,3-alternate conformation of the oxacalix[4]arene scaffold, essential for an efficient host-guest interaction, was visualized by single-crystal X-ray analysis and supported by variable-temperature NMR studies. The anion binding properties of the receptors were evaluated via (1)H NMR titration experiments, showing intermolecular interactions with H(2)PO(4)(-), AcO(-), BzO(-), and Cl(-) ions. The host molecule bearing 4-nitrophenyl substituents on the bisurea binding pocket showed association constants in the range of 200-400 M(-1) in the strongly competitive solvent mixture of DMSO/0.5% H(2)O.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anions / chemistry*
  • Binding Sites
  • Calixarenes / chemistry*
  • Crystallography, X-Ray
  • Dimethyl Sulfoxide / chemistry*
  • Hydrogen Bonding
  • Macrocyclic Compounds / chemistry*
  • Magnetic Resonance Spectroscopy
  • Molecular Structure
  • Pyrimidines / chemistry*
  • Solvents / chemistry*

Substances

  • Anions
  • Macrocyclic Compounds
  • Pyrimidines
  • Solvents
  • Calixarenes
  • pyrimidine
  • Dimethyl Sulfoxide