Structural and spectroscopic properties of econazole and sulconazole – Experimental and theoretical studies

• Experimental spectra of econazole and sulconazole are compared with results of theoretical calculations.
• Spectral properties are estimated by DFT formalism and NBO calculations.
• Different functionals are used for DFT calculations.

The paper draws a comparison between the experimental FT-IR, UV–Vis, and 1H NMR spectra of econazole and sulconazole nitrate and the DFT calculations with the use of four different functionals. The highest compatibility of the theoretical IR and UV–Vis spectra for econazole was observed for the B3LYP/6-31G(d,p) level of theory whereas the PBE1PBE/6-31G(d,p) approach was the most successful for sulconazole spectra. The reason for the difference in the UV–Vis spectra of econazole and sulconazole was discussed on the basis of time-dependent DFT and natural bond orbital methods. The rapidity of calculations and significant consistency of the theoretical and experimental data showed that the use of the B3LYP/6-31G(d,p) approach is also a reasonable method for the comparison of the compounds 1H NMR spectra. Furthermore, the inclusion of water molecule in the latter calculation model remarkably improved the NMR spectra characteristics of econazole and sulconazole.

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