Synthesis, X-ray structural characterization, and DFT calculations of mononuclear nickel(II) complexes containing diamine and methacrylate ligands

Abstract

The mononuclear Ni(II) complexes [Ni(en)₂(H₂O)₂](MAA)₂ (1) and [Ni(pn)₂(MAA)₂] (2), where MAA, en and pn are methacrylate, ethylendiamine and 1,3-propylendiamine, respectively, have been synthesized and characterized by elemental analysis, FT-IR and UV–Vis spectroskopy. Structures of the complexes have been determined by single-crystal X-ray diffraction analyses. In the nickel(II) complexes 1 and 2 nickel(II) ion is six-coordinate and has a distorted octahedral geometry. Ni(II) is bonded to four nitrogen atoms of the two diamines and additionally to two oxygen atoms of aqua ligand in 1, and two oxygen atoms of methacrylate ligands in 2. The theoretical geometries of the studied compounds have been calculated by means of density functional theory (DFT) at the B3LYP/6-311+G(d,p)/LanL2DZ level and considering effective core potential (ECP). The comparison of the results indicates that the employed DFT method yields good agreement with experimental data.