Investigation of the structural and electronic parameters of thiazolidindione derivative compounds by density functional theory

Alzheimer's disease is a persistent neurodegenerative disease that causes loss of mental functions and cognitive abilities. In this study, both geometric and electronic properties of some thiazolidinedione derivative compounds, which have different biological activities and are also effective in neurodegenerative disorders, were investigated by density functional theory. The structures of the studied compounds were optimized using the DFT/B3LYP functional and the 6-311G basis set, and frequency calculations were performed with the same method. Mulliken charges, energy values of boundary orbitals, chemical hardness, softness, ionization potential, nucleophilic and electrophilic index parameters were discussed to elucidate their electronic properties. Geometrical properties were discussed in terms of bond angles and lengths. When the boundary orbital energies are considered, it has been determined that the compound no. 33 is the most active compound.