Experimental and theoretical study of ornidazole

• The wavenumbers are assigned using PED analysis.
• The compound was characterized by FT-IR and FT-Raman and UV spectroscopy.
• Natural bond orbital (NBO) analysis has been carried out.
• HOMO–LUMO energy gap were calculated.

The Fourier transform infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of the title molecule in solid phase were recorded in the region 4000–400 cm− 1 and 4000–100 cm− 1 respectively. The geometrical parameters and energies were investigated with the help of Density Functional Theory (DFT) employing B3LYP method and 6-31G (d, p) basis set. The analysis was supported by electrostatic potential maps and calculation of HOMO–LUMO. UV, FT-IR and FT-Raman spectra of ornidazole were calculated and compared with experimental results. Thermodynamic properties like entropy, heat capacity, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis.

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