Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands

A computational study of a neutral Ni atom and Ni(II) atoms coordinated with CO and BF ligands was undertaken using density functional theory. Neutral compounds with general formula Ni(CO)x(BF)4−x (x = 0–4) were predicted to have tetrahedral geometries, and cationic Ni ( CO ) x ( BF ) 4 - x 2 + square-planar geometries. Sequential replacement of the CO molecules in the well known tetrahedral Ni(CO)4 molecule yields a substantially more stable tetrahedral Ni(BF)4 molecule, and substitution of the CO ligands in the square-planar [Ni(CO)4]2+ cation yields a more stable [Ni(BF)4]2+ analogue. Stable complexes were also obtained by substitution of the OC ligands by FB in the [Ni(OC)4]2+ cation.