A density functional study towards the preferential binding of anions to urea and thiourea

A DFT study predicted the trend towards binding of anions with simple urea/thiourea receptor units, which has been found to be in good agreement with experimentally observed results. Our results provide a trend for the interaction of anions of different shapes with urea/thiourea receptor molecules, which do not always follow the basicity scale of anions.

A DFT study predicted the trend towards binding of anions with simple urea/thiourea molecules.