Spectral, thermal and DFT studies of novel nickel(II) complexes of 2-benzoylpyridine-N4-methyl-3- thiosemicarbazone: Crystal structure of a square planar azido-nickel(II) complex

• Published in: Journal of molecular structure 2022-04, Vol.1253, p.132257, Article 132257
• Main Authors: Jayakumar, K., Seena, E.B., Kurup, M.R. Prathapachandra, Kaya, Savaş, Serdaroğlu, Goncagül, Suresh, E., Marzouki, Riadh
• Format: Article
• Language: English
• Subjects: 2-Benzoylpyridine; NBO analysis; Nickel(II) complex; Square planar; Thiosemicarbazone; X-ray crystallography
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.132257

•Nickel(II) complexes of a thiosemicarbazone were synthesized.•Single crystal X-ray analysis one Ni(II) establishes square planar geometry.•IR studies prove the tridentate nature of thiosemicarbazone.•The quantum chemical results explain the reactivity tendency of the compounds. Novel six Ni(II) complexes of an NNS donor 2-benzoylpyridine-N4-methyl-3- thiosemicarbazone(HL) are synthesized and characterized. Various physicochemical techniques are applied for the study of the coordination behavior of the thiosemicarbazone to the nickel center. In all the complexes, thiosemicarbazone is coordinated in the thiolate form. A four coordinated Ni(II) complex [NiLN3] is crystallized and its molecular and crystal structures are determined by single-crystal X-ray crystallography. Single-crystal XRD reveals that the complex got crystallized in the monoclinic space group P21/n and nickel(II) has a square planar environment. Intramolecular hydrogen bonding interactions make the complex more rigid and in the crystal lattice, the intermolecular hydrogen bonding interactions generate a supramolecular 1 D chain. The chemical reactivity behavior of the HL and six Ni(II) complexes was evaluated with the CAM-B3LYP quantum chemical calculations. The validity of electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principle in the study is discussed. [Display omitted]