DFT STUDIES ON NEW SULFONAMIDE COMPOUNDS WITH BIOLOGICAL ACTIVITY

In this study the chemical structure of 24-dihidroksibenzaldehit Sülfisoksazol (S2M-S3) was tried to be elucidated by 1H-NMR and 13C-NMR and FT-IR spectroscopic methods. As a result of the calculations it was seen that the theoretical values were compatible with the experimental values. In addition HOMO-LUMO molecular orbital energies nonlinear optical properties (NLO) molecular electrostatic potential (MESP) of S2M-S3 Cu(S2M-S3)2 and Pd(S2M-S3)2 compounds were investigated. As a result of the calculations the energy band gap between the HOMO and LUMO orbitals as 4.09 eV and first static hyperpolarizability as 27677.7×10-33 esu were calculated for S2M-S3. All calculations were made at the DFT / B3LYP / 6-311 ++ G (d p) level of theory and performed with Gaussian 09 and Gauss View 5.0 package programs.