Electronic Structure of Suggested Nickel Metal Complexes: DFT Calculations

SDD bases were used to maintain relaxation of the proposed nickel-metal complexes. The DFT method was used in the Gaussian software package. The results showed that the energy of the ground state of the complexes decreases with increasing number of electrons in the complex. The energy gap for the complexes varied depending on the coordination of the complexes and the subgroups in each complex. The N2 complex is a softer complex compared to the other two. The N1 complex with two amine groups as ligands in the complex appeared as an absorption in the infrared range. The results gave us the idea to propose new nickel-metal complexes with chelating ligands with mixed donors for the catalytic treatment.