Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II)

The DFT B3LYP/6-311++g(d,p)/6-31g(d,p) calculations performed on bis(N-methylsalicylaldiminato)nickel(II), its isomers and clusters containing up to ten molecules of the complex have shown that the metal chelate rings are intrinsically planar and their step-like distortion observed in the solid state is caused by the factors relevant to the crystal packing conditions.