DFT Calculation Study of Heterocyclic Thiosemicarbazone Compounds for Geometric Optimization
Journal of Balkan Science and Technology, vol.4, no.3, pp.97-102, 2026 (Peer-Reviewed Journal)
- Publication Type: Article / Article
- Volume: 4 Issue: 3
- Publication Date: 2026
- Doi Number: 10.55848/jbst.2025.15
- Journal Name: Journal of Balkan Science and Technology
- Page Numbers: pp.97-102
- Yozgat Bozok University Affiliated: Yes
Abstract
In this study, theoretical calculations were performed on the molecular structures of furan-2-carbaldehydeN-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.