Sabancı, Nazmiye2024-12-242024-12-2420211307-90852149-4584https://doi.org/10.18185/erzifbed.856269https://search.trdizin.gov.tr/tr/yayin/detay/478866https://hdl.handle.net/20.500.12604/4348A series of 5-substituted 2,4-thiazolidinedione derivatives which exhibit different pharmacological properties such as anti-hyperglycemic, anticancer, antioxidant and anti-neurodegenerative has been quantum chemically investigated to clarify elucidated electronic and geometrical features. B3LYP functional with three different basis sets including 6-31G, 6-31G(d) and 6-31G(d,p) was made use of to optimize the three-dimensional structures of the compounds. Mulliken charges, dipole moments, energies of the HOMO and LUMO were also calculated with the same methods. The calculated geometrical parameters were compared with the experimental data to analyze the results of the different basis set. According to the quantum chemical calculation results obtained, the theoretical bond lengths and angles show good compatibility with the experimental data. Based on the HOMO and LUMO energy gap analysis, compound 24 was found to be the most reactive one in the 5- substituted 2,4-thiazolidinedione derivatives under study.eninfo:eu-repo/semantics/openAccessNörolojik Bilimler,KimyaTıbbi,Biyokimya ve Moleküler Biyoloji,Farmakoloji ve EczacılıkArticle1419311647886610.18185/erzifbed.856269