Vibrational spectra of 2-biphenylmethanol. Spectrum simulation and molecular structure

Abstract

The vibrational spectra of a solid crystalline sample of 2-biphenylmethanol have been measured at room temperature. The IR absorption spectra were recorded in the range 400 cm⁻¹–3600 cm⁻¹; Raman spectra were measured in the range 10 cm⁻¹–1640 cm⁻¹. The direct mechanical and optoelectronic problems were solved using the fragment method realized as “Lev-100” software; the intensity distribution in the IR spectrum of 2-biphenylmethanol was obtained by the same method. The experimental Raman and IR absorption spectra were interpreted by analyzing the calculated data on the frequencies and forms of normal vibrations and their intensities in the IR spectra. IR absorption spectra were simulated for several models of 2-biphenylmethanol conformers that differ in the mutual orientation of fragments. Based on the results of simulation and comparison of the calculated and experimental spectra of conformers we suggested a model for the conformer realized in the solid phase under normal conditions.