Density functional study of the properties of isomeric aminophenylhydroxamic acids and their copper (II) complexes

The three isomeric aminophenylhydroxamic acids and their copper (II) complexes have been investigated by the density functional theory using different potentials. The GGA-PBE approach is found to be best suited for such studies. A comparison is made of the electronic structures of the acids to understand why they form different types of complexes. 2-Aminophenylhydroxamic acid is found to be the most stable of the three isomers due to extensive hydrogen bonding, but the complex formation energy for square planar complexes is highest for the 4-aminophenyl isomer. The different properties of the three acids and their Cu(II) complexes are satisfactorily explained from these studies. The nature of bonding in these complexes is also investigated.

Graphical abstractThe three isomeric aminophenylhydroxamic acids and their copper (II) complexes have been investigated by the density functional theory using different potentials. A comparison is made of the electronic structures of the acids to understand why they form different types of complexes.Figure optionsDownload full-size imageDownload as PowerPoint slide