An insight into the role of supramolecular interactions to stabilize the solid state structure of an octahedral nickel(II) diamine complex

Abstract

A mononuclear octahedral nickel(II) complex, [Ni(dmpn)2(NCS)2], where dmpn = 2,2-dimethyl-1,3-propanediamine, has been synthesized and characterized by elemental and spectral analyses. The structure of the complex has been confirmed by single crystal X-ray diffraction. The complex forms an infinite chain in the solid state, where the NH groups participate in weak H-bonding interactions with the thiocyanate ligands. The DFT study is devoted to the analysis of the hydrogen bonds and additional CH•••HC interactions that are important in the solid state structure of the complex. Moreover, these supramolecular contacts have been studied and characterized using the QTAIM computational tool.