Banchob Wanno, W. Rakrai, Somchai Keawwangchai
May 30, 2009
Citations
0
Influential Citations
7
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract The B3LYP/6-311+G(d,p) optimized structures of 1,3-bis(4-nitrophenyl)urea receptor (1) and its complexes with halide ions F−, Cl−, Br−, oxygen-containing anions NO 2 - , NO 3 - , HCO 3 - , HSO 4 - , H 2 PO 4 - , CH3COO− and C6H5COO− ions were obtained. Binding energies and thermodynamic properties of binding between the receptor 1 and these anions were determined. Binding energies of receptor 1 are in decreasing orders: CH3COO− > HCO3− ∼ C6H5COO− > NO 2 - > H 2 PO 4 - > NO 3 - > HSO 4 - for oxygen-containing anions and F− > Cl− > Br− for halide ions. It was found that the binding energies depend on their hydrogen-bond distances of their binding atoms. It was also found that the complexes of receptor 1 and the studied anions are formed via two-point hydrogen-bonding interactions.