A new vibrational study of Acetazolamide compound based on normal coordinate analysis and DFT calculations

We have studied the 5-acetamido-1,3,4-thiadiazole-2-sulphonamide compound and characterized it by infrared and Raman spectroscopy in the solid phase. The Density Functional Theory (DFT) method together with Pople’s basis set show that two stable molecules for the compound have been theoretically determined in the gas phase, and that only the more stable conformation is present in the solid phase, as was experimentally observed. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G ∗ and B3LYP/6-311++G ∗∗ levels at the proximity of the isolated molecule. For a complete assignment of the vibrational spectra in the compound solid, DFT calculations were combined with Pulay´s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. In this way, a complete assignment of all of the observed bands in the infrared spectrum for the compound was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two structures, while the corresponding topological properties of electronic charge density are analysed by employing Bader’s Atoms in the Molecules theory (AIM).