Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation

The synthesis and characterization of novel 2,4-dinitrophenylhydrazone (2,4-DNPH) derivatives were investigated using a comprehensive combination of experimental and theoretical approaches. Spectroscopic techniques such as 1H NMR, IR, Raman, and UV–Vis were employed to probe the structural and chemical properties of the synthesized compounds. These compounds were tested for their in vitro anti-oxidant activity. All the synthesized derivatives showed good to excellent activities. Density functional theory (DFT) calculations at the B3LYP functional with 6-31G and 6–311++G(d,p) basis sets were performed to reveal the molecular nature of the synthesized derivatives. Conformational analysis confirmed the stability of the optimized structures. The DFT simulations revealed the presence of hydrogen bonding between the N–H and nitro groups and further explored the charge transfer within the molecule as well as the sites that are favorable for electrophilic and nucleophilic attacks. The frontier molecular orbital (FMO) calculations provided insights into various reactivity parameters, such as ionization potential, electron affinity, electronegativity, chemical hardness, and chemical softness. Overall, this study provides a deeper understanding of the molecular structure, spectroscopic properties, and reactivity of these new 2,4-dinitrophenylhydrazone derivatives, which could have potential applications in the field of biochemistry.