Modeling of the structure and vibrational spectra of 2-biphenylmethanol using B3LYP method

Hydrogen-bonded complex of 2-biphenylmethanol molecules in solid state was optimized using the density functional method (B3LYP/6-31G*). The structures, energies, dipole moments, polarizabilities, frequencies of the normal modes in the harmonic approximation (and in the anharmonic one for the free molecule), and their intensities in IR and Raman spectra were calculated. On the basis of the experimental data analysis and computer calculation results, the peculiarities of the crystal structure and dynamics of 2-biphenylmethanol due to H-bonding were clarified.