Synthesis and structural insights of bis(2-methoxy-6-{[(2-methylpropyl)imino]methyl}phenolato) nickel (II) complex through DFT and docking investigations.

ABSTRACT: Nickel complexes are a potential candidate for antibacterial and antifungal activity. A new Ni (II) complex, bis(2-methoxy-6-{[(2-methylpropyl)imino]methyl}phenolato)nickel (II) (2), was synthesised by reacting, bis(3-methoxy-salicylaldehyde)nickel (II) (1) with isobutylamine. It was characterised by single crystal X-ray diffraction (ScXRD), UV-Vis, NMR, IR, mass spectrometry, and thermogravimetry (TG) to study its structure and physico-chemical properties. The ScXRD showed a square planar geometry, and monoclinic crystal system with a space group P21/n. The TG analysis revealed its thermal durability pre and post-melting up to 225 ^oC with a weight loss of only 2%. The optimized molecular structure, energy gap between HOMO and LUMO, and intermolecular interactions were studied b

SUBMITTER: Jayachandiran K 

PROVIDER: S-EPMC11724891 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature