Computational structure characterization, nonlinear optical properties and antitumor activities of Nickel(II) complexes containing alkoxy-derived dicyandiamide ligands

Abstract

[Ni(dcda-O-Me)₂]²⁺ (1), [Ni(dcda-O-Et)₂]²⁺ (2), [Ni(dcda-O-nPr)₂]²⁺ (3), and [Ni(dcda-O-nBu)₂]²⁺ (4) complexes (dcda-O-R is dicyandiamide ligands with alkoxy-derived) have been optimized in the gas phase at B3LYP/LANL2DZ/6-31+G(d,p) level. Computational structure characterization has been performed from the structural parameters, IR spectra, ¹H-NMR, ¹³C-NMR chemical shift values. It has been found that the central metal atom geometry in the complexes is a distorted square plane. Some electronic structure descriptors of the complexes are calculated in the gas phase and nonlinear optical properties are predicted. Complex 1 is found as the most suitable compound to produce optical material. The complexes are optimized at the same level in the aqueous phase to determine antitumor activity. Some electronic structure descriptors are calculated and molecular docking calculations are made against the 3WZE protein. According to the calculated electronic structure descriptors and molecular docking results, it is found that the complex 3 has the highest antitumor activity against the selected target protein.