A Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Cd(II) complex with the 2-amino-4-methylpyrimidine ligand

作者：Klai Kacem; Kaabi Kamel; Kaminsky Werner; Jelsch Christian; Lefebvre Frederic; Ben Nasr Cherif^*

来源：Journal of Molecular Structure, 2017, 1128: 378-384.

DOI：10.1016/j.molstruc.2016.09.002

• Cadmium(II) complex
• X-ray structure
• Hirshfeld surface
• Contact enrichment ratio
• DFT calculations

A new Cd(II) complex with the monodentate ligand 2-amino-4-methylpyrimidine, [Cd(NO3)(2)(C5N3H7)(2)(H2O)(2)], has been prepared and characterized by single crystal X-ray diffraction, elemental analysis, CP-MAS NMR and IR spectroscopy. The basic coordination patterns of the 2-amino4-methylpyrimidine coordinated metal cations are slightly distorted octahedra in this compound. The crystal structure is characterized by CdN2O4 octahedra interconnected via O-H...0 and O-H...N hydrogen bonds to form layers parallel to the (b, c) plane. The crystal structure is stabilized by sets of hydrogen bonds, one of which is trifurcated. Intermolecular interactions were investigated by Hirshfeld surfaces. The C-13 and N-15 CP-MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were derived.

• 出版日期2017-1-15