Phosphatase Mimicking Activity of Two Zinc(II) Schiff Base Complexes with Zn ₂ O ₂ Cores: NBO Analysis and MEP Calculation to Estimate Non‐Covalent Interactions

Abstract

Abstract Two zinc(II) complexes, [Zn 2 (L 1 ) 2 (N 3 ) 2 ] ( 1 ) ( HL 1 = [2‐((2‐(dimethylamino)ethylimino)methyl)phenol] and [Zn 2 (L 2 ) 2 (NCO) 2 ] ( 2 ) ( HL 2 = [1‐(1‐(2‐(dimethylamino)ethylimino)ethyl)naphthalen‐2‐ol] have been synthesized and characterized by X‐ray crystallography. Density functional theory (DFT) calculations have been employed to estimate the contribution of various non‐covalent interactions in the formation of self assembly using several theoretical models. Excellent phosphatase mimicking activities {k cat =135 h −1 (for 1 ) and 190 h −1 (for 2 ) at 298 K} on disodium 4‐nitrophenylphosphate hexahydrate substrate have been exhibited by both complexes. The phosphatase mimicking activity has been evaluated by monitoring the increase in absorbance at 427 nm (spectrophotometrically) indicating gradual release of p ‐nitrophenolate by the hydrolysis of 4‐nitrophenylphosphate ester with time.