Investigation of the influence of the hydrogen bonding on the structure and vibrational spectra of biphenylmethanols

Using density functional method (B3LYP/6-31G*), the structures of the biphenylmethanols, their h-bond complexes and methanol h-bond complexes, energies, dipole moments, polarizabilities, frequencies of normal vibrations (in harmonic approximation) and their intensities in vibrational spectra were simulated. The effect of methanol group location in the molecules of 2-, 3- and 4-biphenylmethanols and the influence of the hydrogen bonding on their geometry and vibrational spectra of the molecular systems due to H-bonding have been studied on the basis of molecular modeling.