What question did this study set out to answer?

Evaluate the molecular structures and electronic properties of specific thiosemicarbazone compounds using DFT calculations.

April 19, 2026Journal of Balkan Science and Technology0 citationsOpen Access

DFT Calculation Study of Heterocyclic Thiosemicarbazone Compounds for Geometric Optimization

OUOkan UÇAR

Key Points

Evaluate the molecular structures and electronic properties of specific thiosemicarbazone compounds using DFT calculations.
Theoretical calculations conducted on Hfmtsc and Hatetsc compounds.
Molecular geometry and vibrational spectra analyzed using DFT-B3LYP and 6-31G(d,p) basis set.
Comparison of theoretical data with experimental results.
Calculation of HOMO and LUMO energies for the thiosemicarbazones.
Molecular geometries and vibrational spectra of Hfmtsc and Hatetsc were successfully optimized.
HOMO and LUMO energies were calculated, informing about the electronic properties.
Chemical potential, hardness-softness, and electronegativity values were derived from HOMO/LUMO energies.

Abstract

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.

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