Antioxidative activity analyses of some pyridazine derivatives using computational methods

Pyridazine-derivative compounds have attracted considerable attention in different fields for many years due to their various biological activities such as antimicrobial and antitumoral. Simultaneously, antioxidative activity is one of the most important properties of them. With this perspective, antioxidative properties of eight different pyridazine derivatives have been investigated in accordance with three main mechanisms (HAT, SET, and SPLET). The investigation has been carried out with HF/6-31+G(d,p), B3LYP/6-31G(d,p), B3LYP/6-31+G(d,p), and MP2/6-31+G(d,p) level of theories in both gas and liquid phases. Furthermore, several molecular descriptors, bond and proton dissociation enthalpies, ionization potentials, proton affinities, and electron transfer enthalpies of investigated molecules have been calculated and antioxidative properties of the molecules have been sorted in accordance with the calculated values. Besides, effects of methods, basis sets, and solvent have been discussed. This computational study has determined the antioxidative capacity of 1A2D as the highest in each studied method and phases.