The effect of the hydrogen bonds on the molecule conformation in 2-biphenylmethanol

• Published in: Journal of molecular structure Vol. 700; no. 1; pp. 55 - 59
• Main Authors: Babkov, L.M, Baran, J, Davydova, N.A, Trukhachev, S.V
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 20-08-2004
• Subjects: 2-biphenylmethanol; Computer simulation; Hydrogen bond; IR spectra; IR spectra; Computer simulation; 2-biphenylmethanol; Hydrogen bond
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2003.12.050

Infrared spectra of hydrogen-bonded organic compound 2-biphenylmethanol has been studied in the wide temperature range from 320 to 12 K. It has been found that IR spectra drastically changed with temperature in the 700–850, 1290–1500, and 3100–3600 cm
−1 spectral regions, where deformational vibrations of phenyl rings and methanol group, as well as
ν(OH) stretching vibration manifest themselves. The analysis of the computer simulation of the IR spectra for various 2-biphenylmethanol conformers, which are characterized by different combinations of angles of the mutual orientation of the phenyl rings relative to each other and a methanol group relative to the phenyl ring allowed us to conclude that the hydrogen bonding results not only in the shortened of the intermolecular bonds, but also in the increasing of the angle between phenyl ring and methanol group. In other words, hydrogen bonding leads to the changes in the molecule conformation.