Research Article
DFT Calculation Study of Heterocyclic Thiosemicarbazone Compounds for Geometric Optimization
| Year: 2025 | Volume: 4 | Issue: 3 | Pages: 97–102 | Date: 15.04.2026 | ISSN: 2822-4566 |
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. ...
Heterocyclic thiosemicarbazones, DFT, HOMO and LUMO energies, Geometrically optimization
Received: 03.07.2025
Accepted: 21.01.2026
Published: 15.04.2026
Okan UÇAR, JBST, Vol. 4, Issue 3, pp. 97–102, 2025. DOI: 10.55848/jbst.2025.15
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