A new symmetrical nickel(II) complex with isothiocyanate coordination: synthesis, crystal structure, Hirshfeld surface analysis, DFT calculation and antibacterial activities

Abstract

The metal salts KSCN, Ni(CH₃COO)₂·4H₂O, and auxiliary ligand pyridine were added respectively to the salamo-like ligand H₂L, and it is expected that the Ni(II) complex coordinated by H₂L will be obtained. X-ray analysis of the obtained blue bulk single crystal revealed that the ligand H₂L did not participate in the coordination, and a mononuclear Ni(II) complex [Ni(Py)₄(NCS)₂] contained four coordinated pyridine molecules was unexpectedly obtained, and characterized by IR, UV-Visible spectroscopy, and X-ray diffraction. The Ni(II) atom was surrounded by six N atoms, formed a slightly distorted octahedral geometry configuration. Hirshfeld surfaces analyses were performed to determine the various interactions presented in the molecule. DFT calculations were also conducted. In antimicrobial tests, the Ni(II) complex exhibited better inhibition of Escherichia coli relative to Staphylococcus aureus.

Keywords:

• Isothiocyanate
• complex
• Hirshfeld surface analysis
• DFT calculation
• antibacterial activity

Supplementary material

The Crystallography Data Center in Cambridge collected crystallographic data as supplemental publications, NO. CCDC 2009393 for the Ni(II) complex. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB21EZ, UK.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant no. 21761018] and the Program for Excellent Team of Scientific Research in Lanzhou Jiaotong University [grant no. 201706], which is gratefully acknowledged.