Varieties in structures of Co(II), Ni(II) and Cu(II) coordination compounds based on dimethyl pyridin-2-ylcarbamoylphosphoramidate

• Published in: Structural chemistry 2016-10, Vol.27 (5), p.1413-1425
• Main Authors: Shatrava, Iu, Ovchynnikov, V., Gubina, K., Shishkina, S., Shishkin, O., Amirkhanov, V.
• Format: Article
• Language: English
• Subjects: Carbonyl groups; Carbonyls; Chemistry; Chemistry and Materials Science; Chlorine; Cobalt; Computer Applications in Chemistry; Coordination compounds; Copper; Infrared analysis; Infrared spectroscopy; Ligands; Mathematical analysis; Nickel; Original Research; Physical Chemistry; Single crystals; Theoretical and Computational Chemistry; Water chemistry; X ray analysis
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-016-0761-6

A series of new 3 d metal complexes based on dimethyl pyridin-2-ylcarbamoylphosphoramidate (HL) was synthesized. The compounds with general formula M(HL) 2 Cl 2 · n H 2 O and M(L) 2 · n H 2 O (M=Co 2+ , Cu 2+ , Ni 2+ ) were characterized by means of single-crystal X-ray analysis and IR spectroscopy. The organic ligands in all complexes are coordinated via oxygen atom of the carbonyl group and nitrogen atom of the heterocycle. The coordination environment of the central atoms is a distorted octahedron. The axial positions in the Co(II) and Ni(II) complexes with deprotonated ligands are occupied by water molecules. The Co(II) and Cu(II) complexes with phosphoryl ligands in a neutral form have different ligands in the axial positions: in the Co(II) complex, the positions are occupied by two water molecules, whereas in the Cu(II) complex, the positions are occupied by two chlorine anions. The structure of HL was experimentally and theoretically obtained by utilizing single-crystal X-ray analysis and DFT calculations. The computationally optimized geometric parameters for HL show a good agreement with the experimental results.