Theoretical Investigations on Vic-Dioxime Complexes Coordinated with Cu(II) and Ni(II) Ions: Using Density Functional Theory

Metal complexes containing vic-dioximes are currently of interest due to their diverse properties and potential applications in various chemical processes, including medicine, where they serve as well-known antimicrobial agents, biology, catalysis, electrochemical sensors, and metallurgy. A vicinal dioxime ligand coordinated with CuII and NiII ions complexes were studied by using Density Functional Theory methods by using Gaussian 09. The optimized ground state structures of the complexes were calculated with mPW1PW91 iop(3/76=0572004280) method. Different basis sets have been selected for each atom as follows: Sulphur: cc-pVQZ, Carbon and Hydrogen: 6-31+G(d,p), Nitrogen: 6-31+G(2d), Oxygen: cc-pVQZ and Metal: Copper/Nickel: SDDALL, SDD. The both complexes have achieved fully optimized ground state geometries characterized by square planar structures surrounding the central metal atoms. Based on the molecular orbital descriptor values, the hardness is determined to be 1.60 eV for [Cu(II)L2] and 1.47 eV for [Ni(II)L2] complexes, respectively. Both complexes show considerable potential for use in nonlinear optics applications.