A novel nickel(II) Complex with N,S-donor Schiff Base: Structural Characterisation, DFT, TD-DFT Study and Catalytic Investigation

Abstract

One new mononuclear nickel(II) thiosemicarbazone complex (1), has been synthesised from the Schiff base ligand derived from p-anisaldehyde and thiosemicarbazide. Complex 1 was characterized by using different spectroscopic techniques and single crystal X-ray structural analysis. The time dependent density functional theory (TD-DFT) was applied to simulate the electronic spectra of the complex 1 with the help of Polarizable Continuum Model (PCM). Complex 1 acts as functional model towards catechole-oxidase activity and the catalytic property has been evaluated from Lineweaver- Burk plot using the Michaelis-Menten approach of enzyme catalysis with a kcat value of the order of 708 h−1.