Structure of complexes forming over a wide pH range in the Zn(II)-En-H2O system

Quantum-chemical calculations of various forms and isomers of ethylenediamine (En) and structures of ethylenediamine zinc(II) complexes existing over a wide pH range (0–14) have been performed using the density functional theory in the PBE version. The structural, energetic, and charge characteristics of the stable forms of complexes are presented.