Spectroscopic, density functional theory, nonlinear optical properties and in vitro biological studies of Co(II), Ni(II), and Cu(II) complexes of hydrazide Schiff base derivatives

Abstract

Complexes of three molecularly designed phenylacetohydrazide Schiff base derivatives—N′‐(2‐hydroxybenzylidene)‐2‐phenylacetohydrazid (HL1), N‐(1‐(2‐hydroxyphenyl)ethylidene)‐2‐phenylacetohydrazide (HL2), and N′‐((1‐hydroxynaphthalen‐2‐yl)methylene)‐2‐phenylacetohydrazide (HL3)—with some bivalent metal ions were synthesized and investigated by several spectroscopic and analytical techniques. The crystal structure of HL1 ligand has been solved by conventional X‐ray diffraction technique. Molecular geometries of HL1 and the studied complexes were investigated using the DFT‐B3LYP/GENECP level of theory. Quantum and non‐quantum global reactivity descriptors as well as the nonlinear optical properties were calculated. Biological parameters such as antimicrobial and antioxidant activities, fluorescence quenching studies, and viscosity measurements of the complexes were carried out. Molecular docking studies of HL1 and complexes using Molecular Operating Environment (MOE) software are reported. The different biological studies and the molecular docking were correlated to each other. The biological studies supported that the complexes can bind to DNA via intercalative mode and showed a various DNA binding potency.