Hydrogen bonding and its influence on the structure and vibrational spectra of cyclohexanol

In the range of 600–3600 cm–1 in a wide range of temperatures, in different phase states (plastic phase I, the crystalline phase II and III) IR spectra of cyclohexanol have been measured. Using method of density functional theory (B3LYP) in the basis of 6-31G (d) the structural-dynamic models of conformers of cyclohexanol molecules differing from each other by orientation of hydroxyl group relatively carbonic ring and H-complexes with different structures, which presumably realized in polymorphic modification of cyclohexanol, have been constructed. Energies, structures, dipole moments, polarizability, the normal frequencies in the harmonic approximation and the intensity distribution in the vibrational spectra have been calculated. The spectral – structural features of different H-complexes have been determined. This allows to refine the interpretation of the vibrational spectra and to establish a correspondence between the H-complex and different polymorphic modifications of cyclohexanol.