DFT Calculation Study of Heterocyclic Thiosemicarbazone Compounds for Geometric Optimization

In this study, theoretical calculations were performed on the molecular structures of furan-2-carbaldehyde-N-methyl thiosemicarbazone (Hfmtsc) and 2-acetylthiophene-N-ethyl thiosemicarbazone (Hatetsc) compounds. The molecular geometry and vibrational spectra were investigated using the DFT (Density Functional Theory)-B3LYP method with the 6-31G(d,p) basis set. The obtained theoretical data were compared with the experimental results. In addition, HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies (eV) were calculated using these methods. Based on the HOMO and LUMO energies, the chemical potential, hardness-softness, and electronegativity values of the thiosemicarbazone compounds were determined.