Molecular recognition of ammonium ion by tetrahomodioxacalix[4]biscrown

The first theoretical study on the conformational features and the complexation behaviors upon ammonium ion binding of tetrahomodioxacalix[4]biscrown-4 has been performed using molecular dynamic simulations and density functional theory. The conformational analyses show that the relative stability and the geometry of the ammonium ion complexes are directly contributed by the number of putative hydrogen bonds between oxygen lone pairs and ammonium hydrogens.