Theoretical investigation on the interactions between some indolyl schiffs bases and picric acid in CT-complexes

The computational study on the interactions of picric acid with some indolyl Schiff’s bases having four different interaction sites have been carried out by DFT method both in neutral and ionic states, The geometry of the resulting charge transfer complex, the actual site of interaction, nature of interactions and counterpoise corrected binding energies, etc. have been determined. The interaction in the ionic state was found to be much stronger than the corresponding molecules in the neutral states.