Density Functional Theory Calculations of [Me(3-Amino-1,2,4-Triazole)₂]²⁺ Complex Ions (Me =Zn,Cu, Co, Ni and Cd) in Water Phase

摘要

The quantum chemical calculations of 3-Amino-1,2,4-triazole were made by Hartree-Fock (HF) and Density Functional Theories (DFT) at the B3LYP level with 6-31G(d,p) basis set. From the calculated electrostatic potential and the net atomic charges of 3-Amino-1,2,4-triazole was found that the site most suitable for creation of a coordination bond is N⁴. The geometric optimization of [Me(3-Amino-1,2,4-triazole)₂]²⁺ complex ions (Me = Zn, Cu, Co, Ni, and Cd) in water phase was done by DFT using Becke’s three-parameter hybrid functional with 6-31G(d,p)basis set and LANL2DZ effecitive core potential for the metals - Co, Cd, and Ni. The bond orders and the electronic properties of the complex ions were calculated. The relationship between the stability constants of the complexes and the electronic properties of the complex ions were examined. It was found that the stability constants of the complexes correlate well with the calculated bond orders Me–L.