Abstract
The Density Functional Theory (DFT) was used to study the electronic, optical, and vibrational properties of acetohexamide and tolazamide crystals. Hirshfeld surface analysis was performed for a better understanding of crystalline packing. The band structure of acetohexamide presented an indirect band gap of 2.49 eV, while tolazamide presented a direct band gap of 3.25 eV. We observed strong optical absorption for both drugs in the ultraviolet region and a dielectric constant of 1.83 for acetohexamide and 1.77 for tolazamide. The IR and Raman spectra were interpreted, and their main peaks were attributed to the vibration modes of the functional groups.
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