Synthesis, spectroscopic and single crystal X-ray studies on three new mononuclear Ni(II) pincer type complexes: DFT calculations and their antimicrobial activities

• Published in: Journal of molecular structure Vol. 1141; pp. 428 - 435
• Main Authors: Layek, Samaresh, Agrahari, Bhumika, Tarafdar, Abhrajyoti, Kumari, Chanda, Anuradha, Ganguly, Rakesh, Pathak, Devendra D.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.08.2017
• Subjects: Antibacterial activities; Crystal structure; DFT calculations; Nickel(II) pincer; Schiff base; Schiff base; Nickel(II) pincer; Antibacterial activities; DFT calculations; Crystal structure
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2017.03.114

Three new mononuclear square planar Ni(II) complexes, containing pincer type tridentate Schiff base ligands, having general formula [(NiL1(4-MePy)] (1), [(NiL1(2-AzNp)] (2), and [(NiL2(4-MePy)] (3) [where L1 = anion of N-(2-hydroxy-3-methoxybenzylidene) benzoylhydrazide (HL1), L2 = anion of N-(2-hydroxy-3-methoxybenzylidene) thiosemicarbazide (HL2), 4-MePy = 4-Methylpyridine and 2-AzNp = 2-Azanapthalene] have been synthesized and fully characterized by FT-IR, UV–visible, NMR, single crystal X-ray diffraction studies and elemental analysis. All the three complexes show square planar geometry around the nickel atom. The pincer type ligand occupies three coordination sites, while the fourth site is occupied by the monodentate nitrogen containing ligand. The Quantum chemical DFT calculations have also been carried out using DFT/B3LYP method and 6-311++G(d,p) basis set. The synthesized nickel complexes were screened for antimicrobial activities by agar well diffusion method against E. coli bacteria. Out of three complexes, [(NiL2(4-MePy)] (3) only showed the antimicrobial activity against E. coli bacteria. [Display omitted] •Synthesis of three new mononuclear, square planar pincer type Ni(II) complexes.•Characterized by several spectroscopic and single crystal X-ray diffraction studies.•Structural geometry and binding mode of complexes are presented by DFT calculation.•The complexes were screened for antimicrobial activities against E. coli bacteria.