Theoretical analysis of the effect of intermolecular interaction on ir spectra of skatole

The molecular structure and IR vibrational spectra of skatole in the isolated state, in aqueous solution, and in hexane have been calculated in the B3LYP/6-311++G(d,p) approximation. Characteristic spectral differences associated with the influence of both polar and nonpolar solvents and a hydrogen bond have been defined for the vibrational spectrum of skatole. Calculation of the isolated skatole molecule in the anharmonic approximation enabled the interpretation of the vibrational spectrum to be refined.