Synthesis, Crystal Structure, Hirshfeld Surface and Molecular Docking Analysis of bis(N,N-diethylenediamine)cadmium(II)] dichloride

Abstract

A new Cd(II) complex, bis(N,N-diethylenediamine)cadmium(II)] dichloride, C12H32CdCl2N4, was synthesized by the reaction between cadmium(II) chloride hexahydrate, sodium hydroxide, and N,N-diethylenediamine in aqueous methanol. The crystal structure was characterized by single-crystal X-ray diffraction analysis technique. The crystal structure is monoclinic, space group P21/c with parameters a=6.8959(3) Å, b=16.0795(10) Å, c=16.4406(8) Å, α=90°, β=100.23(4)°, γ=90°, V=1794(16) Å3, Z=4. The X-ray structure analysis reveals that the Cd(II) cation coordinated by four N atoms of the N,N-diethylenediamine units and two Cl atoms, giving it a octahedral geometry. In the crystal, the molecules are linked by N−H···Cl hydrogen bond, forming a three-dimensional supramolecular architecture. A Hirshfeld surface analysis was performed to record various intermolecular interactions, indicating the stabilization of the Cd(II) complex structure by the intermolecular weak N−H···Cl hydrogen bonds. The major interactions are H···H (80.2%) and Cl···H (19.8%) interactions for the title complex.