Theoretical and empirical investigation of the structure and intermodular interactions in 2-biphenylmethanol

摘要

The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its IR transmittance spectra have been measured in the wide frequency region 400 - 4000 cm~(-1). The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra for the free molecules of 2-biphenylmethanol, methanol, and tetramer of hydrogen-bonded methanol molecules have been calculated at the B3LYP level of the density functional theory with the 6-31G~* basis set. Based on analysis of the obtained results the interpretation of the IR spectra for room temperature was given and estimation of the hydrogen bonds energy has been done.