A Hirshfeld surface Analysis, crystal structure and physicochemical studies of a Cd(II) complex with the 4,4′-dimethyl-2,2′-dipyridyl ligand

Abstract

Abstract The Cd(II) complex [Cd(NO3)2(C12H12N2)2] with the bidentate ligand 4,4′-dimethyl-2,2′-dipyridyl has been synthesized in ethanol solution and its structure has been determined by single crystal X-ray diffraction, elemental analysis, CP–MAS NMR and IR spectroscopy. The Cd(II) atom is eight-coordinated by four nitrogen atoms from two bidentate 4,4′-dimethyl-2,2′-dipyridyl ligands and by four oxygen atoms from two nitrate groups leading to a distorted CdO4N4 polyhedron. The CdO4N4 polyhedra and the nitrate anions are located parallel to the (a, b) plane at x = n/2 and the organic residues are located between them. The crystal packing is stabilized by intermolecular O H…O, N H…O and C H…O hydrogen bonds which link the molecules into a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces. The 13C CP–MAS NMR spectrum was reported and the vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were derived from theoretical calculations.